Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP
This commit is contained in:
Martin Diehl
commit
eca57d3b5f
2
PRIVATE
2
PRIVATE
|
|
@ -1 +1 @@
|
|||
Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba
|
||||
Subproject commit 0d639a9ba41db279b0d2825c8e8eddf0ccd91326
|
||||
|
|
@ -1,6 +1,7 @@
|
|||
references:
|
||||
- H.M. Ledbetter
|
||||
physica status solidi (a) 85(1):89-96, 1984
|
||||
- H.M. Ledbetter,
|
||||
physica status solidi (a) 85(1):89-96, 1984,
|
||||
https://doi.org/10.1002/pssa.2210850111
|
||||
|
||||
lattice: cF
|
||||
rho: 7937.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Silver
|
||||
|
||||
lattice: cF
|
||||
rho: 10490.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Aluminium
|
||||
|
||||
lattice: cF
|
||||
rho: 2700.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Gold
|
||||
|
||||
lattice: cF
|
||||
rho: 19300.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Copper
|
||||
|
||||
lattice: cF
|
||||
rho: 8960.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Iron
|
||||
|
||||
lattice: cI
|
||||
rho: 7874.0
|
||||
|
|
|
|||
|
|
@ -2,6 +2,7 @@ references:
|
|||
- D. Tromans,
|
||||
International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
|
||||
https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
|
||||
|
||||
lattice: hP
|
||||
c/a: 1.62350
|
||||
rho: 1740.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Nickel
|
||||
|
||||
lattice: cF
|
||||
rho: 8908.0
|
||||
|
|
|
|||
|
|
@ -0,0 +1,9 @@
|
|||
references:
|
||||
- J.A. Rayne and B.S. Chandrasekhar,
|
||||
Physical Review 120(5):1658-1663, 1960,
|
||||
https://doi.org/10.1103/PhysRev.120.1658
|
||||
- https://en.wikipedia.org/wiki/Tin
|
||||
|
||||
lattice: tI
|
||||
c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm)
|
||||
rho: 7265.0
|
||||
|
|
@ -1,6 +1,7 @@
|
|||
references:
|
||||
- https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
|
||||
- https://en.wikipedia.org/wiki/Titanium
|
||||
|
||||
lattice: hP
|
||||
c/a: 1.587
|
||||
rho: 4506.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://en.wikipedia.org/wiki/Tungsten
|
||||
|
||||
lattice: cI
|
||||
rho: 19300.0
|
||||
|
|
|
|||
|
|
@ -0,0 +1,2 @@
|
|||
lattice: tI
|
||||
c/a: 0.55
|
||||
|
|
@ -1,11 +1,13 @@
|
|||
type: anisobrittle
|
||||
|
||||
output: [f_phi]
|
||||
|
||||
N_cl: [3]
|
||||
|
||||
g_crit: [0.5e+7]
|
||||
s_crit: [0.006666]
|
||||
dot_o: 1.e-3
|
||||
q: 20
|
||||
|
||||
output: [f_phi]
|
||||
|
||||
D_11: 1.0
|
||||
mu: 0.001
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
type: isobrittle
|
||||
W_crit: 1400000.0
|
||||
|
||||
output: [f_phi]
|
||||
|
||||
W_crit: 1400000.0
|
||||
D_11: 1.0
|
||||
mu: 0.001
|
||||
|
|
|
|||
|
|
@ -0,0 +1,2 @@
|
|||
lattice: hP
|
||||
c/a: 1.6333
|
||||
|
|
@ -1,7 +1,13 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- R.H. Bogaard et al.
|
||||
Thermochimica Acta 218:373-393, 1993
|
||||
https://doi.org/10.1016/0040-6031(93)80437-F
|
||||
A_11: 15.0e-6
|
||||
T_ref: 300.0
|
||||
- R.H. Bogaard et al.,
|
||||
Thermochimica Acta 218:373-393, 1993,
|
||||
https://doi.org/10.1016/0040-6031(93)80437-F,
|
||||
fit to Fig. 6 (T_min=100K, T_max=1400K)
|
||||
|
||||
A_11: 2.068e-08
|
||||
A_11,T: 1.579e-09
|
||||
A_11,T^2: 3.449e-13
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion,
|
||||
293.15K
|
||||
|
||||
A_11: 23.1e-6
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion,
|
||||
293.15K
|
||||
|
||||
A_11: 14.e-6
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,8 +1,11 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
|
||||
fitted from image description (Scilab code)
|
||||
fit to image description (Scilab code)
|
||||
|
||||
A_11: 12.70371e-6
|
||||
A_11,T: 7.54e-9
|
||||
A_11,T^2: -1.0e-11
|
||||
|
||||
T_ref: 273.0
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion,
|
||||
293.15K
|
||||
|
||||
A_11: 17.e-6
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion,
|
||||
293.15K
|
||||
|
||||
A_11: 11.8e-6
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -0,0 +1,17 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- V.T. Deshpande and D.B. Sirdeshmukh,
|
||||
Acta Crystallographica 15:294-295, 1962,
|
||||
https://doi.org/10.1107/S0365110X62000742,
|
||||
fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
|
||||
|
||||
A_11: 1.639e-05
|
||||
A_11,T: 1.799e-08
|
||||
A_11,T^2: 1.734e-10
|
||||
|
||||
A_33: 3.263e-05
|
||||
A_33,T: 1.387e-08
|
||||
A_33,T^2: 5.794e-10
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
@ -1,5 +1,7 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion
|
||||
- https://en.wikipedia.org/wiki/Thermal_expansion,
|
||||
293.15K
|
||||
|
||||
A_11: 4.5e-6
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,7 +1,10 @@
|
|||
type: thermalexpansion
|
||||
|
||||
references:
|
||||
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg
|
||||
fitted from image description (Scilab code)
|
||||
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
|
||||
fit to image description (Scilab code)
|
||||
|
||||
A_11: 11.365e-6
|
||||
A_11,T: 5.0e-9
|
||||
|
||||
T_ref: 273.0
|
||||
|
|
|
|||
|
|
@ -1,8 +1,10 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- H.M. Ledbetter
|
||||
physica status solidi (a) 85(1):89-96, 1984
|
||||
- H.M. Ledbetter,
|
||||
physica status solidi (a) 85(1):89-96, 1984,
|
||||
https://doi.org/10.1002/pssa.2210850111
|
||||
|
||||
C_11: 204.6e+9
|
||||
C_12: 137.7e+9
|
||||
C_44: 126.2e+9
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- J.R. Neighbours and G.A. Alers,
|
||||
Physical Review 111:707-712, 1958,
|
||||
|
|
@ -7,8 +8,6 @@ references:
|
|||
Journal of Applied Physics 37:3567-3572, 1966,
|
||||
https://doi.org/10.1063/1.1708903
|
||||
|
||||
T_ref: 300
|
||||
|
||||
C_11: 122.9e+9
|
||||
C_11,T: -313.5e+5
|
||||
C_11,T^2: -107.3e+2
|
||||
|
|
@ -20,3 +19,5 @@ C_12,T^2: -681.6e+1
|
|||
C_44: 42.63e+9
|
||||
C_44,T: -180.5e+5
|
||||
C_44,T^2: -353.8e+1
|
||||
|
||||
T_ref: 300
|
||||
|
|
|
|||
|
|
@ -1,22 +1,25 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- G.N. Kamm and G.A. Alers,
|
||||
Journal of Applied Physics 35:327-330, 1964,
|
||||
https://doi.org/10.1063/1.1713309
|
||||
https://doi.org/10.1063/1.1713309,
|
||||
fit to Tab. I (T_min=100K, T_max=300K)
|
||||
- D. Gerlich and E.S. Fisher,
|
||||
Journal of Physics and Chemistry of Solids 30:1197-1205, 1969
|
||||
https://doi.org/10.1016/0022-3697(69)90377-1
|
||||
https://doi.org/10.1016/0022-3697(69)90377-1,
|
||||
fit to Tab. 2 (T_min=293K, T_max=900K)
|
||||
|
||||
T_ref: 300
|
||||
C_11: 106.9e+9
|
||||
C_11,T: -3.685e+7
|
||||
C_11,T^2: -1.016e+4
|
||||
|
||||
C_11: 106.1e+9
|
||||
C_11,T: -359.3e+5
|
||||
C_11,T^2: -152.7e+2
|
||||
C_12: 60.55e+9
|
||||
C_12,T: -8.307e+6
|
||||
C_12,T^2: -4.353e+3
|
||||
|
||||
C_12: 57.83e+9
|
||||
C_12,T: -781.6e+4
|
||||
C_12,T^2: -551.3e+1
|
||||
C_44: 28.37e+9
|
||||
C_44,T: -1.418e+7
|
||||
C_44,T^2: -3.253e+3
|
||||
|
||||
C_44: 24.31e+9
|
||||
C_44,T: -142.9e+5
|
||||
C_44,T^2: -404.6e+1
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,9 +1,11 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- J.P. Hirth and J. Lothe,
|
||||
Theory of Dislocations, 1982,
|
||||
John Wiley & Sons,
|
||||
page 837
|
||||
|
||||
C_11: 186.e+9
|
||||
C_12: 157.e+9
|
||||
C_44: 42.e+9
|
||||
|
|
|
|||
|
|
@ -1,7 +1,21 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- https://www.mit.edu/~6.777/matprops/copper.htm,
|
||||
fixed typo
|
||||
C_11: 168.3e+9
|
||||
C_12: 122.1e+9
|
||||
C_44: 75.7e+9
|
||||
- W.C. Overton, Jr. and J. Gaffney,
|
||||
Physical Review 98(4):969-977, 1955,
|
||||
https://doi.org/10.1103/PhysRev.98.969,
|
||||
fit to Tab. I (T_min=100K, T_max=300K)
|
||||
|
||||
C_11: 168.6e+9
|
||||
C_11,T: -3.779e+7
|
||||
C_11,T^2: -2.536e+4
|
||||
|
||||
C_12: 121.5e+9
|
||||
C_12,T: -1.632e+7
|
||||
C_12,T^2: -1.116e+4
|
||||
|
||||
C_44: 75.59e+9
|
||||
C_44,T: -2.912e+7
|
||||
C_44,T^2: -1.669e+4
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,19 +1,21 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- D.J. Dever,
|
||||
Journal of Applied Physics 43(8):3293-3301, 1972,
|
||||
https://doi.org/10.1063/1.1661710
|
||||
fit to Tab. II (T_min=25ºC, T_max=880ºC)
|
||||
|
||||
T_ref: 300
|
||||
C_11: 232.1e+9
|
||||
C_11,T: -4.678e+7
|
||||
C_11,T^2: -5.762e+4
|
||||
|
||||
C_11: 231.7e+9
|
||||
C_11,T: -47.6e+6
|
||||
C_11,T^2: -54.4e+3
|
||||
C_12: 135.9e+9
|
||||
C_12,T: -1.695e+7
|
||||
C_12,T^2: 1.555e+3
|
||||
|
||||
C_12: 135.8e+9
|
||||
C_12,T: -12.9e+6
|
||||
C_12,T^2: -7.3e+3
|
||||
C_44: 117.0e+9
|
||||
C_44,T: -2.047e+7
|
||||
C_44,T^2: -2.814e+2
|
||||
|
||||
C_44: 116.8e+9
|
||||
C_44,T: -19.4e+6
|
||||
C_44,T^2: -2.5e+3
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,10 +1,29 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- D. Tromans,
|
||||
International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
|
||||
https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
|
||||
C_11: 59.3e+9
|
||||
C_33: 61.5e+9
|
||||
C_44: 16.4e+9
|
||||
C_12: 25.7e+9
|
||||
C_13: 21.4e+9
|
||||
- L.J. Slutsky and C.W. Garland,
|
||||
Physical Review 107(4):972-976, 1957,
|
||||
https://doi.org/10.1103/PhysRev.107.972,
|
||||
fit to Tab. I (T_min=100K, T_max=300K)
|
||||
|
||||
C_11: 59.50e+9
|
||||
C_11,T: -1.930e+7
|
||||
C_11,T^2: -1.215e+4
|
||||
|
||||
C_33: 61.72e+9
|
||||
C_33,T: -2.175e+7
|
||||
C_33,T^2: -5.624e+3
|
||||
|
||||
C_44: 16.46e+9
|
||||
C_44,T: -1.006e+7
|
||||
C_44,T^2: -7.692e+3
|
||||
|
||||
C_12: 25.62e+9
|
||||
C_12,T: -2.216e+6
|
||||
C_12,T^2: -4.138e+3
|
||||
|
||||
C_13: 21.46e+9
|
||||
C_13,T: -1.921e+6
|
||||
C_13,T^2: -4.283e+3
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,9 +1,21 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- J.P. Hirth and J. Lothe,
|
||||
Theory of Dislocations, 1982,
|
||||
John Wiley & Sons,
|
||||
page 837
|
||||
C_11: 246.5e+9
|
||||
C_12: 147.3e+9
|
||||
C_44: 124.7e+9
|
||||
- G.A. Alers,
|
||||
Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960,
|
||||
https://doi.org/10.1016/0022-3697(60)90125-6,
|
||||
fit to Tab. 2 (T_min=100K, T_max=700K)
|
||||
|
||||
C_11: 251.0e+9
|
||||
C_11,T: -4.998e+7
|
||||
C_11,T^2: -2.952e+4
|
||||
|
||||
C_12: 150.0e+9
|
||||
C_12,T: -4.269e+6
|
||||
C_12,T^2: -6.429e+3
|
||||
|
||||
C_44: 123.7e+9
|
||||
C_44,T: -3.618e+7
|
||||
C_44,T^2: -7.024e+3
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,8 +1,10 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- S.A. Kim and W.L. Johnson,
|
||||
Materials Science & Engineering A 452-453:633-639, 2007,
|
||||
https://doi.org/10.1016/j.msea.2006.11.147
|
||||
|
||||
C_11: 268.1e+9
|
||||
C_12: 111.2e+9
|
||||
C_44: 79.06e+9
|
||||
|
|
|
|||
|
|
@ -0,0 +1,32 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- J.A. Rayne and B.S. Chandrasekhar,
|
||||
Physical Review 120(5):1658-1663, 1960,
|
||||
https://doi.org/10.1103/PhysRev.120.1658,
|
||||
fit to Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K)
|
||||
|
||||
C_11: 72.90e+9
|
||||
C_11,T: -4.399e+7
|
||||
C_11,T^2: -2.645e+4
|
||||
|
||||
C_12: 59.27e+9
|
||||
C_12,T: 1.058e+7
|
||||
C_12,T^2: 1.002e+4
|
||||
|
||||
C_13: 35.80e+9
|
||||
C_13,T: -2.870e+6
|
||||
|
||||
C_33: 88.78e+9
|
||||
C_33,T: -5.250e+7
|
||||
C_33,T^2: 3.546e+3
|
||||
|
||||
C_44: 22.26e+9
|
||||
C_44,T: -1.982e+7
|
||||
C_44,T^2: -8.711e+3
|
||||
|
||||
C_66: 24.18e+9
|
||||
C_66,T: -1.806e+7
|
||||
C_66,T^2: -4.112e+3
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- D. Music et al.,
|
||||
Applied Physics Letters 99(19):191904, 2007,
|
||||
|
|
@ -6,6 +7,7 @@ references:
|
|||
- S.L. Wong et al.,
|
||||
Acta Materialia 118:140-151, 2016,
|
||||
https://doi.org/10.1016/j.actamat.2016.07.032
|
||||
|
||||
C_11: 175.0e+9
|
||||
C_12: 115.0e+9
|
||||
C_44: 135.0e+9
|
||||
|
|
|
|||
|
|
@ -1,10 +1,33 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- L. Wang et al.,
|
||||
Acta Materialia 132:598-610, 2017,
|
||||
https://doi.org/10.1016/j.actamat.2017.05.015
|
||||
C_11: 162.4e+9
|
||||
C_33: 181.6e+9
|
||||
C_44: 47.2e+9
|
||||
C_12: 92.e+9
|
||||
C_13: 69.e+9
|
||||
- E.S. Fisher and C.J. Renken,
|
||||
Physical Review 135(2A):A482-A494, 1964,
|
||||
https://doi.org/10.1103/PhysRev.135.A482,
|
||||
fit to Tab. IV (T_min=150K, T_max=250K)
|
||||
- H. Ogi et al.,
|
||||
Acta Materialia 52(7):2075-2080, 2004,
|
||||
https://doi.org/10.1016/j.actamat.2004.01.002,
|
||||
fit to Fig. 3 (T_min=300K, T_max=900K)
|
||||
|
||||
C_11: 162.6e+9
|
||||
C_11,T: -6.150e+7
|
||||
C_11,T^2: -5.557e+2
|
||||
|
||||
C_33: 183.3e+9
|
||||
C_33,T: -1.655e+07
|
||||
C_33,T^2: -1.022e+04
|
||||
|
||||
C_44: 45.80e+9
|
||||
C_44,T: -2.936e+07
|
||||
C_44,T^2: 7.120e+02
|
||||
|
||||
C_12: 89.97e+9
|
||||
C_12,T: 2.776e+6
|
||||
C_12,T^2: -2.389e+4
|
||||
|
||||
C_13: 69.53e+9
|
||||
C_13,T: 1.057e+7
|
||||
C_13,T^2: -2.966e+3
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,8 +1,20 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- D. Cereceda et al.,
|
||||
International Journal of Plasticity 78:242-265, 2016,
|
||||
https://doi.org/10.1016/j.ijplas.2015.09.002
|
||||
C_11: 523.e+9
|
||||
C_12: 202.e+9
|
||||
C_44: 161.e+9
|
||||
- F.H. Featherston and J.R. Nieghbours,
|
||||
Physical Review 130(4):1324-1333,
|
||||
https://doi.org/10.1103/PhysRev.130.1324,
|
||||
fit to Tab. III (T_min=100K, T_max=300K)
|
||||
|
||||
C_11: 523.6e+9
|
||||
C_11,T: -7.607e+7
|
||||
C_11,T^2: -1.551e+5
|
||||
|
||||
C_12: 205.1e+9
|
||||
C_12,T: -2.843e+6
|
||||
|
||||
C_44: 160.8e+9
|
||||
C_44,T: -1.057e+7
|
||||
C_44,T^2: 9.933e+3
|
||||
|
||||
T_ref: 293.15
|
||||
|
|
|
|||
|
|
@ -1,8 +1,10 @@
|
|||
type: Hooke
|
||||
|
||||
references:
|
||||
- T. Maiti and P. Eisenlohr,
|
||||
Scripta Materialia 145:37-40, 2018,
|
||||
https://doi.org/10.1016/j.scriptamat.2017.09.047
|
||||
|
||||
C_11: 1.e+8
|
||||
C_12: 1.e+6
|
||||
C_44: 4.95e+7
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: dislotungsten
|
||||
|
||||
references:
|
||||
- D. Cereceda et al.,
|
||||
International Journal of Plasticity 78:242-265, 2016,
|
||||
|
|
@ -6,8 +7,11 @@ references:
|
|||
- R. Gröger et al.,
|
||||
Acta Materialia 56(19):5412-5425, 2008,
|
||||
https://doi.org/10.1016/j.actamat.2008.07.037
|
||||
|
||||
output: [Lambda_sl]
|
||||
|
||||
N_sl: [12]
|
||||
|
||||
b_sl: [2.72e-10]
|
||||
rho_mob_0: [1.0e+9] # estimated from section 3.2
|
||||
rho_dip_0: [1.0] # not given
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: dislotwin
|
||||
|
||||
references:
|
||||
- K. Sedighiani et al.,
|
||||
International Journal of Plasticity 134:102779, 2020,
|
||||
|
|
@ -6,8 +7,11 @@ references:
|
|||
- K. Sedighiani et al.,
|
||||
Mechanics of Materials, 164:104117, 2022,
|
||||
https://doi.org/10.1016/j.mechmat.2021.104117
|
||||
|
||||
output: [rho_dip, rho_mob]
|
||||
|
||||
N_sl: [12, 12]
|
||||
|
||||
b_sl: [2.49e-10, 2.49e-10]
|
||||
rho_mob_0: [2.81e12, 2.8e+12]
|
||||
rho_dip_0: [1.0, 1.0] # not given
|
||||
|
|
|
|||
|
|
@ -1,9 +1,12 @@
|
|||
type: isotropic
|
||||
|
||||
references:
|
||||
- T. Maiti and P. Eisenlohr,
|
||||
Scripta Materialia 145:37-40, 2018,
|
||||
https://doi.org/10.1016/j.scriptamat.2017.09.047
|
||||
|
||||
output: [xi]
|
||||
|
||||
dot_gamma_0: 0.001
|
||||
n: 20.
|
||||
xi_0: 0.3e+6
|
||||
|
|
|
|||
|
|
@ -1,10 +1,13 @@
|
|||
type: nonlocal
|
||||
|
||||
references:
|
||||
C. Kords,
|
||||
On the role of dislocation transport in the constitutive description of crystal plasticity,
|
||||
RWTH Aachen 2013,
|
||||
http://publications.rwth-aachen.de/record/229993/files/4862.pdf
|
||||
- C. Kords,
|
||||
On the role of dislocation transport in the constitutive description of crystal plasticity,
|
||||
RWTH Aachen 2013,
|
||||
http://publications.rwth-aachen.de/record/229993/files/4862.pdf
|
||||
|
||||
output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
|
||||
|
||||
N_sl: [12]
|
||||
|
||||
b_sl: [2.86e-10]
|
||||
|
|
|
|||
|
|
@ -1,10 +1,13 @@
|
|||
type: nonlocal
|
||||
|
||||
references:
|
||||
C. Kords,
|
||||
On the role of dislocation transport in the constitutive description of crystal plasticity,
|
||||
RWTH Aachen 2013,
|
||||
http://publications.rwth-aachen.de/record/229993/files/4862.pdf
|
||||
- C. Kords,
|
||||
On the role of dislocation transport in the constitutive description of crystal plasticity,
|
||||
RWTH Aachen 2013,
|
||||
http://publications.rwth-aachen.de/record/229993/files/4862.pdf
|
||||
|
||||
output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
|
||||
|
||||
N_sl: [12]
|
||||
|
||||
b_sl: [2.48e-10]
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- W.F. Hosford et al.,
|
||||
Acta Metallurgica 8(3):187-199, 1960,
|
||||
|
|
@ -7,8 +8,11 @@ references:
|
|||
- U.F. Kocks,
|
||||
Metallurgical and Materials Transactions B 1:1121–1143, 1970,
|
||||
https://doi.org/10.1007/BF02900224
|
||||
|
||||
output: [xi_sl, gamma_sl]
|
||||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 3.1
|
||||
h_0_sl-sl: 1.7e+8
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- D. Ma et al.,
|
||||
Acta Materialia 103:796-808, 2016,
|
||||
|
|
@ -9,8 +10,11 @@ references:
|
|||
- U.F. Kocks,
|
||||
Metallurgical and Materials Transactions B 1:1121–1143, 1970,
|
||||
https://doi.org/10.1007/BF02900224
|
||||
|
||||
output: [xi_sl, gamma_sl]
|
||||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 83.3
|
||||
a_sl: 1.0
|
||||
h_0_sl-sl: 75.0e+6
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- T Takeuchi,
|
||||
Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
|
||||
|
|
@ -7,8 +8,11 @@ references:
|
|||
- U.F. Kocks,
|
||||
Metallurgical and Materials Transactions B 1:1121–1143, 1970,
|
||||
https://doi.org/10.1007/BF02900224
|
||||
|
||||
output: [xi_sl, gamma_sl]
|
||||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 1.0
|
||||
h_0_sl-sl: 2.4e+8
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- C.C. Tasan et al.,
|
||||
Acta Materialia 81:386-400, 2014,
|
||||
|
|
@ -6,8 +7,11 @@ references:
|
|||
- U.F. Kocks,
|
||||
Metallurgical and Materials Transactions B 1:1121–1143, 1970,
|
||||
https://doi.org/10.1007/BF02900224
|
||||
|
||||
output: [xi_sl, gamma_sl]
|
||||
|
||||
N_sl: [12, 12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 2.25
|
||||
h_0_sl-sl: 1.0e+9
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- F. Wang et al.,
|
||||
Acta Materialia 80:77-93, 2014,
|
||||
|
|
|
|||
|
|
@ -0,0 +1,33 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- A. Chakraborty and P. Eisenlohr,
|
||||
Journal of Applied Physics 124:025302, 2018,
|
||||
https://doi.org/10.1063/1.5029933
|
||||
|
||||
output: [xi_sl, gamma_sl]
|
||||
|
||||
N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
|
||||
|
||||
n_sl: 6.0
|
||||
a_sl: 2.0
|
||||
h_0_sl-sl: 20.0e+6
|
||||
xi_0_sl: [8.5e+6, 4.3e+6, 10.4e+6, 4.5e+6, 5.6e+6, 5.1e+6, 7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
|
||||
xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
|
||||
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, # 50
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, # 100
|
||||
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
|
||||
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
|
||||
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
|
||||
-1.0, -1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0, 1.0, # 150
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0
|
||||
dot_gamma_0_sl: 2.6e-8
|
||||
|
|
@ -1,4 +1,5 @@
|
|||
type: phenopowerlaw
|
||||
|
||||
references:
|
||||
- C. Zambaldi et al.,
|
||||
Journal of Materials Research 27(1):356-367, 2021,
|
||||
|
|
@ -6,9 +7,11 @@ references:
|
|||
- L. Wang et al.,
|
||||
Acta Materialia 132:598-610, 2017,
|
||||
https://doi.org/10.1016/j.actamat.2017.05.015
|
||||
|
||||
output: [gamma_sl]
|
||||
|
||||
N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr<c+a>
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 2.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
|
|
|
|||
|
|
@ -5,5 +5,6 @@ references:
|
|||
- R.H. Bogaard et al.
|
||||
Thermochimica Acta 218:373-393, 1993
|
||||
https://doi.org/10.1016/0040-6031(93)80437-F
|
||||
|
||||
C_p: 470.0
|
||||
K_11: 14.34
|
||||
|
|
|
|||
|
|
@ -1,5 +1,14 @@
|
|||
references:
|
||||
- https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
|
||||
- J.G. Hust and A.B. Lankford,
|
||||
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
|
||||
US Department of Commerce, Boulder, Colorado, 1984,
|
||||
fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
K_11: 2.380e+2
|
||||
K_11,T: 2.068e-3
|
||||
K_11,T^2: -7.765e-5
|
||||
|
||||
T_ref: 293.15
|
||||
|
||||
C_p: 910.0
|
||||
K_11: 236.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
references:
|
||||
- https://de.wikipedia.org/wiki/Gold
|
||||
|
||||
C_p: 128.0
|
||||
K_11: 320.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,14 @@
|
|||
references:
|
||||
- J.G. Hust and A.B. Lankford,
|
||||
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
|
||||
US Department of Commerce, Boulder, Colorado, 1984,
|
||||
fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
|
||||
- https://www.mit.edu/~6.777/matprops/copper.htm
|
||||
|
||||
K_11: 4.039e+2
|
||||
K_11,T: -8.119e-2
|
||||
K_11,T^2: 1.454e-5
|
||||
|
||||
T_ref: 293.15
|
||||
|
||||
C_p: 385.0
|
||||
K_11: 401.0
|
||||
|
|
|
|||
|
|
@ -0,0 +1,14 @@
|
|||
references:
|
||||
- J.G. Hust and A.B. Lankford,
|
||||
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
|
||||
US Department of Commerce, Boulder, Colorado, 1984,
|
||||
fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
K_11: 8.055e+1
|
||||
K_11,T: -1.051e-1
|
||||
K_11,T^2: 5.464e-5
|
||||
|
||||
T_ref: 293.15
|
||||
|
||||
C_p: 450.0
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
references:
|
||||
- Y.S. Touloukian et al.,
|
||||
TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
|
||||
IFI/Plenum, 1970,
|
||||
fit to Tab. 35R (T_min=150K, T_max=500K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
K_11: 9.132e+1
|
||||
K_11,T: -1.525e-1
|
||||
K_11,T^2: 3.053e-4
|
||||
|
||||
T_ref: 293.15
|
||||
|
||||
C_p: 440.0
|
||||
|
|
@ -0,0 +1,18 @@
|
|||
references:
|
||||
- Y.S. Touloukian et al.,
|
||||
TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
|
||||
IFI/Plenum, 1970,
|
||||
fit to Tab. 61R (T_min=100K, T_max=400K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
K_11: 7.414e+1
|
||||
K_11,T: -6.465e-2
|
||||
K_11,T^2: 2.066e-4
|
||||
|
||||
K_33: 5.147e+1
|
||||
K_33,T: -4.506e-2
|
||||
K_33,T^2: 1.435e-4
|
||||
|
||||
T_ref: 293.15
|
||||
|
||||
C_p: 210.0
|
||||
|
|
@ -1,4 +1,14 @@
|
|||
references:
|
||||
- J.G. Hust and A.B. Lankford,
|
||||
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
|
||||
US Department of Commerce, Boulder, Colorado, 1984,
|
||||
fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
|
||||
- https://www.mit.edu/~6.777/matprops/tungsten.htm
|
||||
|
||||
K_11: 1.758e+2
|
||||
K_11,T: -1.605e-1
|
||||
K_11,T^2: 1.160e-4
|
||||
|
||||
T_ref: 293.15
|
||||
|
||||
C_p: 132.51
|
||||
K_11: 178.0
|
||||
|
|
|
|||
|
|
@ -1,2 +1,3 @@
|
|||
type: dissipation
|
||||
|
||||
kappa: .9
|
||||
|
|
|
|||
|
|
@ -1,3 +1,4 @@
|
|||
type: externalheat
|
||||
|
||||
f_T: [1, 1, 0, 0]
|
||||
t_n: [0, 500, 500.001, 1000]
|
||||
|
|
|
|||
|
|
@ -1,5 +1,6 @@
|
|||
references:
|
||||
- https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
C_p: 490.0
|
||||
K_11: 54.0
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
v3.0.0-alpha5-608-g3e8d1a60d
|
||||
v3.0.0-alpha5-696-g6fce27dee
|
||||
|
|
|
|||
|
|
@ -178,8 +178,9 @@ class ConfigMaterial(Config):
|
|||
table : damask.Table
|
||||
Table that contains material information.
|
||||
**kwargs
|
||||
Keyword arguments where the key is the name and the value specifies
|
||||
the label of the data column in the table.
|
||||
Keyword arguments where the key is the property name and
|
||||
the value specifies either the label of the data column in the table
|
||||
or a constant value.
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
|
@ -211,8 +212,23 @@ class ConfigMaterial(Config):
|
|||
homogenization: {}
|
||||
phase: {}
|
||||
|
||||
>>> cm.from_table(t,O='qu',phase='phase',homogenization='single_crystal')
|
||||
material:
|
||||
- constituents:
|
||||
- O: [0.19, 0.8, 0.24, -0.51]
|
||||
v: 1.0
|
||||
phase: Aluminum
|
||||
homogenization: single_crystal
|
||||
- constituents:
|
||||
- O: [0.8, 0.19, 0.24, -0.51]
|
||||
v: 1.0
|
||||
phase: Steel
|
||||
homogenization: single_crystal
|
||||
homogenization: {}
|
||||
phase: {}
|
||||
|
||||
"""
|
||||
kwargs_ = {k:table.get(v) for k,v in kwargs.items()}
|
||||
kwargs_ = {k:table.get(v) if v in table.labels else np.atleast_2d([v]*len(table)).T for k,v in kwargs.items()}
|
||||
|
||||
_,idx = np.unique(np.hstack(list(kwargs_.values())),return_index=True,axis=0)
|
||||
idx = np.sort(idx)
|
||||
|
|
|
|||
|
|
@ -2,10 +2,11 @@ from typing import Union, Dict, List, Tuple
|
|||
|
||||
import numpy as np
|
||||
|
||||
from ._typehints import FloatSequence, CrystalFamily, CrystalLattice, CrystalKinematics
|
||||
from . import util
|
||||
from . import Rotation
|
||||
|
||||
lattice_symmetries = {
|
||||
lattice_symmetries: Dict[CrystalLattice, CrystalFamily] = {
|
||||
'aP': 'triclinic',
|
||||
|
||||
'mP': 'monoclinic',
|
||||
|
|
@ -30,9 +31,9 @@ lattice_symmetries = {
|
|||
class Crystal():
|
||||
"""Crystal lattice."""
|
||||
|
||||
def __init__(self,*,
|
||||
family = None,
|
||||
lattice = None,
|
||||
def __init__(self, *,
|
||||
family: CrystalFamily = None,
|
||||
lattice: CrystalLattice = None,
|
||||
a: float = None, b: float = None, c: float = None,
|
||||
alpha: float = None, beta: float = None, gamma: float = None,
|
||||
degrees: bool = False):
|
||||
|
|
@ -130,9 +131,8 @@ class Crystal():
|
|||
Crystal to check for equality.
|
||||
|
||||
"""
|
||||
if not isinstance(other, Crystal):
|
||||
return NotImplemented
|
||||
return self.lattice == other.lattice and \
|
||||
return NotImplemented if not isinstance(other, Crystal) else \
|
||||
self.lattice == other.lattice and \
|
||||
self.parameters == other.parameters and \
|
||||
self.family == other.family
|
||||
|
||||
|
|
@ -208,7 +208,7 @@ class Crystal():
|
|||
... }
|
||||
|
||||
"""
|
||||
_basis = {
|
||||
_basis: Dict[CrystalFamily, Dict[str, np.ndarray]] = {
|
||||
'cubic': {'improper':np.array([ [-1. , 0. , 1. ],
|
||||
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
|
||||
[ 0. , np.sqrt(3.) , 0. ] ]),
|
||||
|
|
@ -315,19 +315,19 @@ class Crystal():
|
|||
self.lattice[-1],None),dtype=float)
|
||||
|
||||
def to_lattice(self, *,
|
||||
direction: np.ndarray = None,
|
||||
plane: np.ndarray = None) -> np.ndarray:
|
||||
direction: FloatSequence = None,
|
||||
plane: FloatSequence = None) -> np.ndarray:
|
||||
"""
|
||||
Calculate lattice vector corresponding to crystal frame direction or plane normal.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
direction|plane : numpy.ndarray of shape (...,3)
|
||||
direction|plane : numpy.ndarray, shape (...,3)
|
||||
Vector along direction or plane normal.
|
||||
|
||||
Returns
|
||||
-------
|
||||
Miller : numpy.ndarray of shape (...,3)
|
||||
Miller : numpy.ndarray, shape (...,3)
|
||||
Lattice vector of direction or plane.
|
||||
Use util.scale_to_coprime to convert to (integer) Miller indices.
|
||||
|
||||
|
|
@ -341,19 +341,19 @@ class Crystal():
|
|||
|
||||
|
||||
def to_frame(self, *,
|
||||
uvw: np.ndarray = None,
|
||||
hkl: np.ndarray = None) -> np.ndarray:
|
||||
uvw: FloatSequence = None,
|
||||
hkl: FloatSequence = None) -> np.ndarray:
|
||||
"""
|
||||
Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl).
|
||||
|
||||
Parameters
|
||||
----------
|
||||
uvw|hkl : numpy.ndarray of shape (...,3)
|
||||
uvw|hkl : numpy.ndarray, shape (...,3)
|
||||
Miller indices of crystallographic direction or plane normal.
|
||||
|
||||
Returns
|
||||
-------
|
||||
vector : numpy.ndarray of shape (...,3)
|
||||
vector : numpy.ndarray, shape (...,3)
|
||||
Crystal frame vector along [uvw] direction or (hkl) plane normal.
|
||||
|
||||
"""
|
||||
|
|
@ -366,7 +366,7 @@ class Crystal():
|
|||
|
||||
|
||||
def kinematics(self,
|
||||
mode: str) -> Dict[str, List[np.ndarray]]:
|
||||
mode: CrystalKinematics) -> Dict[str, List[np.ndarray]]:
|
||||
"""
|
||||
Return crystal kinematics systems.
|
||||
|
||||
|
|
@ -381,7 +381,7 @@ class Crystal():
|
|||
Directions and planes of deformation mode families.
|
||||
|
||||
"""
|
||||
_kinematics = {
|
||||
_kinematics: Dict[CrystalLattice, Dict[CrystalKinematics, List[np.ndarray]]] = {
|
||||
'cF': {
|
||||
'slip': [np.array([
|
||||
[+0,+1,-1, +1,+1,+1],
|
||||
|
|
@ -626,7 +626,7 @@ class Crystal():
|
|||
|
||||
|
||||
def relation_operations(self,
|
||||
model: str) -> Tuple[str, Rotation]:
|
||||
model: str) -> Tuple[CrystalLattice, Rotation]:
|
||||
"""
|
||||
Crystallographic orientation relationships for phase transformations.
|
||||
|
||||
|
|
@ -658,7 +658,7 @@ class Crystal():
|
|||
https://doi.org/10.1016/j.actamat.2004.11.021
|
||||
|
||||
"""
|
||||
_orientation_relationships = {
|
||||
_orientation_relationships: Dict[str, Dict[CrystalLattice,np.ndarray]] = {
|
||||
'KS': {
|
||||
'cF' : np.array([
|
||||
[[-1, 0, 1],[ 1, 1, 1]],
|
||||
|
|
|
|||
|
|
@ -1,8 +1,10 @@
|
|||
import inspect
|
||||
import copy
|
||||
from typing import Union, Callable, List, Dict, Any, Tuple, TypeVar
|
||||
|
||||
import numpy as np
|
||||
|
||||
from ._typehints import FloatSequence, IntSequence, CrystalFamily, CrystalLattice
|
||||
from . import Rotation
|
||||
from . import Crystal
|
||||
from . import util
|
||||
|
|
@ -33,6 +35,7 @@ _parameter_doc = \
|
|||
|
||||
"""
|
||||
|
||||
MyType = TypeVar('MyType', bound='Orientation')
|
||||
|
||||
class Orientation(Rotation,Crystal):
|
||||
"""
|
||||
|
|
@ -93,12 +96,13 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
@util.extend_docstring(_parameter_doc)
|
||||
def __init__(self,
|
||||
rotation = np.array([1.0,0.0,0.0,0.0]), *,
|
||||
family = None,
|
||||
lattice = None,
|
||||
a = None,b = None,c = None,
|
||||
alpha = None,beta = None,gamma = None,
|
||||
degrees = False):
|
||||
rotation: Union[FloatSequence, Rotation] = np.array([1.,0.,0.,0.]),
|
||||
*,
|
||||
family: CrystalFamily = None,
|
||||
lattice: CrystalLattice = None,
|
||||
a: float = None, b: float = None, c: float = None,
|
||||
alpha: float = None, beta: float = None, gamma: float = None,
|
||||
degrees: bool = False):
|
||||
"""
|
||||
New orientation.
|
||||
|
||||
|
|
@ -115,13 +119,13 @@ class Orientation(Rotation,Crystal):
|
|||
a=a,b=b,c=c, alpha=alpha,beta=beta,gamma=gamma, degrees=degrees)
|
||||
|
||||
|
||||
def __repr__(self):
|
||||
def __repr__(self) -> str:
|
||||
"""Represent."""
|
||||
return '\n'.join([Crystal.__repr__(self),
|
||||
Rotation.__repr__(self)])
|
||||
|
||||
|
||||
def __copy__(self,rotation=None):
|
||||
def __copy__(self: MyType,
|
||||
rotation: Union[FloatSequence, Rotation] = None) -> MyType:
|
||||
"""Create deep copy."""
|
||||
dup = copy.deepcopy(self)
|
||||
if rotation is not None:
|
||||
|
|
@ -131,7 +135,9 @@ class Orientation(Rotation,Crystal):
|
|||
copy = __copy__
|
||||
|
||||
|
||||
def __eq__(self,other):
|
||||
|
||||
def __eq__(self,
|
||||
other: object) -> bool:
|
||||
"""
|
||||
Equal to other.
|
||||
|
||||
|
|
@ -141,12 +147,15 @@ class Orientation(Rotation,Crystal):
|
|||
Orientation to check for equality.
|
||||
|
||||
"""
|
||||
if not isinstance(other, Orientation):
|
||||
return NotImplemented
|
||||
matching_type = self.family == other.family and \
|
||||
self.lattice == other.lattice and \
|
||||
self.parameters == other.parameters
|
||||
return np.logical_and(matching_type,super(self.__class__,self.reduced).__eq__(other.reduced))
|
||||
|
||||
def __ne__(self,other):
|
||||
def __ne__(self,
|
||||
other: object) -> bool:
|
||||
"""
|
||||
Not equal to other.
|
||||
|
||||
|
|
@ -156,10 +165,14 @@ class Orientation(Rotation,Crystal):
|
|||
Orientation to check for equality.
|
||||
|
||||
"""
|
||||
return np.logical_not(self==other)
|
||||
return np.logical_not(self==other) if isinstance(other, Orientation) else NotImplemented
|
||||
|
||||
|
||||
def isclose(self,other,rtol=1e-5,atol=1e-8,equal_nan=True):
|
||||
def isclose(self: MyType,
|
||||
other: MyType,
|
||||
rtol: float = 1e-5,
|
||||
atol: float = 1e-8,
|
||||
equal_nan: bool = True) -> bool:
|
||||
"""
|
||||
Report where values are approximately equal to corresponding ones of other Orientation.
|
||||
|
||||
|
|
@ -176,7 +189,7 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Returns
|
||||
-------
|
||||
mask : numpy.ndarray bool
|
||||
mask : numpy.ndarray of bool, shape (self.shape)
|
||||
Mask indicating where corresponding orientations are close.
|
||||
|
||||
"""
|
||||
|
|
@ -187,7 +200,11 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
|
||||
|
||||
def allclose(self,other,rtol=1e-5,atol=1e-8,equal_nan=True):
|
||||
def allclose(self: MyType,
|
||||
other: MyType,
|
||||
rtol: float = 1e-5,
|
||||
atol: float = 1e-8,
|
||||
equal_nan: bool = True) -> bool:
|
||||
"""
|
||||
Test whether all values are approximately equal to corresponding ones of other Orientation.
|
||||
|
||||
|
|
@ -208,10 +225,11 @@ class Orientation(Rotation,Crystal):
|
|||
Whether all values are close between both orientations.
|
||||
|
||||
"""
|
||||
return np.all(self.isclose(other,rtol,atol,equal_nan))
|
||||
return bool(np.all(self.isclose(other,rtol,atol,equal_nan)))
|
||||
|
||||
|
||||
def __mul__(self,other):
|
||||
def __mul__(self: MyType,
|
||||
other: Union[Rotation, 'Orientation']) -> MyType:
|
||||
"""
|
||||
Compose this orientation with other.
|
||||
|
||||
|
|
@ -226,14 +244,15 @@ class Orientation(Rotation,Crystal):
|
|||
Compound rotation self*other, i.e. first other then self rotation.
|
||||
|
||||
"""
|
||||
if isinstance(other,Orientation) or isinstance(other,Rotation):
|
||||
return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion)))
|
||||
if isinstance(other, (Orientation,Rotation)):
|
||||
return self.copy(Rotation(self.quaternion)*Rotation(other.quaternion))
|
||||
else:
|
||||
raise TypeError('use "O@b", i.e. matmul, to apply Orientation "O" to object "b"')
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _split_kwargs(kwargs,target):
|
||||
def _split_kwargs(kwargs: Dict[str, Any],
|
||||
target: Callable) -> Tuple[Dict[str, Any], ...]:
|
||||
"""
|
||||
Separate keyword arguments in 'kwargs' targeted at 'target' from general keyword arguments of Orientation objects.
|
||||
|
||||
|
|
@ -252,7 +271,7 @@ class Orientation(Rotation,Crystal):
|
|||
Valid keyword arguments of Orientation object.
|
||||
|
||||
"""
|
||||
kws = ()
|
||||
kws: Tuple[Dict[str, Any], ...] = ()
|
||||
for t in (target,Orientation.__init__):
|
||||
kws += ({key: kwargs[key] for key in set(inspect.signature(t).parameters) & set(kwargs)},)
|
||||
|
||||
|
|
@ -264,105 +283,108 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_random,_parameter_doc)
|
||||
def from_random(cls,**kwargs):
|
||||
@util.extended_docstring(Rotation.from_random, _parameter_doc)
|
||||
def from_random(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_random)
|
||||
return cls(rotation=Rotation.from_random(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_quaternion,_parameter_doc)
|
||||
def from_quaternion(cls,**kwargs):
|
||||
def from_quaternion(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_quaternion)
|
||||
return cls(rotation=Rotation.from_quaternion(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_Euler_angles,_parameter_doc)
|
||||
def from_Euler_angles(cls,**kwargs):
|
||||
def from_Euler_angles(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Euler_angles)
|
||||
return cls(rotation=Rotation.from_Euler_angles(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_axis_angle,_parameter_doc)
|
||||
def from_axis_angle(cls,**kwargs):
|
||||
def from_axis_angle(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_axis_angle)
|
||||
return cls(rotation=Rotation.from_axis_angle(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_basis,_parameter_doc)
|
||||
def from_basis(cls,**kwargs):
|
||||
def from_basis(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_basis)
|
||||
return cls(rotation=Rotation.from_basis(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_matrix,_parameter_doc)
|
||||
def from_matrix(cls,**kwargs):
|
||||
def from_matrix(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_matrix)
|
||||
return cls(rotation=Rotation.from_matrix(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_Rodrigues_vector,_parameter_doc)
|
||||
def from_Rodrigues_vector(cls,**kwargs):
|
||||
def from_Rodrigues_vector(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Rodrigues_vector)
|
||||
return cls(rotation=Rotation.from_Rodrigues_vector(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_homochoric,_parameter_doc)
|
||||
def from_homochoric(cls,**kwargs):
|
||||
def from_homochoric(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_homochoric)
|
||||
return cls(rotation=Rotation.from_homochoric(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_cubochoric,_parameter_doc)
|
||||
def from_cubochoric(cls,**kwargs):
|
||||
def from_cubochoric(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_cubochoric)
|
||||
return cls(rotation=Rotation.from_cubochoric(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_spherical_component,_parameter_doc)
|
||||
def from_spherical_component(cls,**kwargs):
|
||||
def from_spherical_component(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_spherical_component)
|
||||
return cls(rotation=Rotation.from_spherical_component(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extended_docstring(Rotation.from_fiber_component,_parameter_doc)
|
||||
def from_fiber_component(cls,**kwargs):
|
||||
def from_fiber_component(cls, **kwargs) -> 'Orientation':
|
||||
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_fiber_component)
|
||||
return cls(rotation=Rotation.from_fiber_component(**kwargs_rot),**kwargs_ori)
|
||||
|
||||
|
||||
@classmethod
|
||||
@util.extend_docstring(_parameter_doc)
|
||||
def from_directions(cls,uvw,hkl,**kwargs):
|
||||
def from_directions(cls,
|
||||
uvw: FloatSequence,
|
||||
hkl: FloatSequence,
|
||||
**kwargs) -> 'Orientation':
|
||||
"""
|
||||
Initialize orientation object from two crystallographic directions.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
uvw : list, numpy.ndarray of shape (...,3)
|
||||
lattice direction aligned with lab frame x-direction.
|
||||
hkl : list, numpy.ndarray of shape (...,3)
|
||||
lattice plane normal aligned with lab frame z-direction.
|
||||
uvw : numpy.ndarray, shape (...,3)
|
||||
Lattice direction aligned with lab frame x-direction.
|
||||
hkl : numpy.ndarray, shape (...,3)
|
||||
Lattice plane normal aligned with lab frame z-direction.
|
||||
|
||||
"""
|
||||
o = cls(**kwargs)
|
||||
x = o.to_frame(uvw=uvw)
|
||||
z = o.to_frame(hkl=hkl)
|
||||
om = np.stack([x,np.cross(z,x),z],axis=-2)
|
||||
return o.copy(rotation=Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True))))
|
||||
return o.copy(Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True))))
|
||||
|
||||
|
||||
@property
|
||||
def equivalent(self):
|
||||
def equivalent(self: MyType) -> MyType:
|
||||
"""
|
||||
Orientations that are symmetrically equivalent.
|
||||
|
||||
|
|
@ -372,11 +394,11 @@ class Orientation(Rotation,Crystal):
|
|||
"""
|
||||
sym_ops = self.symmetry_operations
|
||||
o = sym_ops.broadcast_to(sym_ops.shape+self.shape,mode='right')
|
||||
return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
|
||||
return self.copy(o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
|
||||
|
||||
|
||||
@property
|
||||
def reduced(self):
|
||||
def reduced(self: MyType) -> MyType:
|
||||
"""Select symmetrically equivalent orientation that falls into fundamental zone according to symmetry."""
|
||||
eq = self.equivalent
|
||||
ok = eq.in_FZ
|
||||
|
|
@ -387,13 +409,13 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
|
||||
@property
|
||||
def in_FZ(self):
|
||||
def in_FZ(self) -> Union[np.bool_, np.ndarray]:
|
||||
"""
|
||||
Check whether orientation falls into fundamental zone of own symmetry.
|
||||
|
||||
Returns
|
||||
-------
|
||||
in : numpy.ndarray of bool, quaternion.shape
|
||||
in : numpy.ndarray of bool, shape (self.shape)
|
||||
Whether Rodrigues-Frank vector falls into fundamental zone.
|
||||
|
||||
Notes
|
||||
|
|
@ -431,13 +453,13 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
|
||||
@property
|
||||
def in_disorientation_FZ(self):
|
||||
def in_disorientation_FZ(self) -> np.ndarray:
|
||||
"""
|
||||
Check whether orientation falls into fundamental zone of disorientations.
|
||||
|
||||
Returns
|
||||
-------
|
||||
in : numpy.ndarray of bool, quaternion.shape
|
||||
in : numpy.ndarray of bool, shape (self.shape)
|
||||
Whether Rodrigues-Frank vector falls into disorientation FZ.
|
||||
|
||||
References
|
||||
|
|
@ -471,8 +493,9 @@ class Orientation(Rotation,Crystal):
|
|||
else:
|
||||
return np.ones_like(rho[...,0],dtype=bool)
|
||||
|
||||
|
||||
def disorientation(self,other,return_operators=False):
|
||||
def disorientation(self,
|
||||
other: 'Orientation',
|
||||
return_operators: bool = False) -> object:
|
||||
"""
|
||||
Calculate disorientation between myself and given other orientation.
|
||||
|
||||
|
|
@ -490,7 +513,7 @@ class Orientation(Rotation,Crystal):
|
|||
-------
|
||||
disorientation : Orientation
|
||||
Disorientation between self and other.
|
||||
operators : numpy.ndarray int of shape (...,2), conditional
|
||||
operators : numpy.ndarray of int, shape (...,2), conditional
|
||||
Index of symmetrically equivalent orientation that rotated vector to the SST.
|
||||
|
||||
Notes
|
||||
|
|
@ -530,7 +553,7 @@ class Orientation(Rotation,Crystal):
|
|||
raise NotImplementedError('disorientation between different crystal families')
|
||||
|
||||
blend = util.shapeblender(self.shape,other.shape)
|
||||
s = self.equivalent
|
||||
s = self.equivalent
|
||||
o = other.equivalent
|
||||
|
||||
s_ = s.reshape((s.shape[0],1)+ self.shape).broadcast_to((s.shape[0],o.shape[0])+blend,mode='right')
|
||||
|
|
@ -557,13 +580,15 @@ class Orientation(Rotation,Crystal):
|
|||
)
|
||||
|
||||
|
||||
def average(self,weights=None,return_cloud=False):
|
||||
def average(self,
|
||||
weights: FloatSequence = None,
|
||||
return_cloud: bool = False):
|
||||
"""
|
||||
Return orientation average over last dimension.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
weights : numpy.ndarray, optional
|
||||
weights : numpy.ndarray, shape (self.shape), optional
|
||||
Relative weights of orientations.
|
||||
return_cloud : bool, optional
|
||||
Return the set of symmetrically equivalent orientations that was used in averaging.
|
||||
|
|
@ -583,31 +608,30 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
"""
|
||||
eq = self.equivalent
|
||||
m = eq.misorientation(self[...,0].reshape((1,)+self.shape[:-1]+(1,))
|
||||
.broadcast_to(eq.shape))\
|
||||
.as_axis_angle()[...,3]
|
||||
m = eq.misorientation(self[...,0].reshape((1,)+self.shape[:-1]+(1,)) # type: ignore
|
||||
.broadcast_to(eq.shape)).as_axis_angle()[...,3] # type: ignore
|
||||
r = Rotation(np.squeeze(np.take_along_axis(eq.quaternion,
|
||||
np.argmin(m,axis=0)[np.newaxis,...,np.newaxis],
|
||||
axis=0),
|
||||
axis=0))
|
||||
return (
|
||||
(self.copy(rotation=Rotation(r).average(weights)),
|
||||
self.copy(rotation=Rotation(r)))
|
||||
if return_cloud else
|
||||
self.copy(rotation=Rotation(r).average(weights))
|
||||
return ((self.copy(Rotation(r).average(weights)),self.copy(Rotation(r))) if return_cloud else
|
||||
self.copy(Rotation(r).average(weights))
|
||||
)
|
||||
|
||||
|
||||
def to_SST(self,vector,proper=False,return_operators=False):
|
||||
def to_SST(self,
|
||||
vector: FloatSequence,
|
||||
proper: bool = False,
|
||||
return_operators: bool = False) -> np.ndarray:
|
||||
"""
|
||||
Rotate vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
vector : numpy.ndarray of shape (...,3)
|
||||
vector : numpy.ndarray, shape (...,3)
|
||||
Lab frame vector to align with crystal frame direction.
|
||||
Shape of vector blends with shape of own rotation array.
|
||||
For example, a rotation array of shape (3,2) and a (2,4) vector array result in (3,2,4) outputs.
|
||||
For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
|
||||
proper : bool, optional
|
||||
Consider only vectors with z >= 0, hence combine two neighboring SSTs.
|
||||
Defaults to False.
|
||||
|
|
@ -617,15 +641,18 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Returns
|
||||
-------
|
||||
vector_SST : numpy.ndarray of shape (...,3)
|
||||
vector_SST : numpy.ndarray, shape (...,3)
|
||||
Rotated vector falling into SST.
|
||||
operators : numpy.ndarray int of shape (...), conditional
|
||||
operators : numpy.ndarray of int, shape (...), conditional
|
||||
Index of symmetrically equivalent orientation that rotated vector to SST.
|
||||
|
||||
"""
|
||||
vector_ = np.array(vector,float)
|
||||
if vector_.shape[-1] != 3:
|
||||
raise ValueError('input is not a field of three-dimensional vectors')
|
||||
eq = self.equivalent
|
||||
blend = util.shapeblender(eq.shape,np.array(vector).shape[:-1])
|
||||
poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(np.array(vector),blend+(3,))
|
||||
blend = util.shapeblender(eq.shape,vector_.shape[:-1])
|
||||
poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(vector_,blend+(3,))
|
||||
ok = self.in_SST(poles,proper=proper)
|
||||
ok &= np.cumsum(ok,axis=0) == 1
|
||||
loc = np.where(ok)
|
||||
|
|
@ -637,13 +664,15 @@ class Orientation(Rotation,Crystal):
|
|||
)
|
||||
|
||||
|
||||
def in_SST(self,vector,proper=False):
|
||||
def in_SST(self,
|
||||
vector: FloatSequence,
|
||||
proper: bool = False) -> Union[np.bool_, np.ndarray]:
|
||||
"""
|
||||
Check whether given crystal frame vector falls into standard stereographic triangle of own symmetry.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
vector : numpy.ndarray of shape (...,3)
|
||||
vector : numpy.ndarray, shape (...,3)
|
||||
Vector to check.
|
||||
proper : bool, optional
|
||||
Consider only vectors with z >= 0, hence combine two neighboring SSTs.
|
||||
|
|
@ -655,39 +684,43 @@ class Orientation(Rotation,Crystal):
|
|||
Whether vector falls into SST.
|
||||
|
||||
"""
|
||||
if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3:
|
||||
vector_ = np.array(vector,float)
|
||||
if vector_.shape[-1] != 3:
|
||||
raise ValueError('input is not a field of three-dimensional vectors')
|
||||
|
||||
if self.standard_triangle is None: # direct exit for no symmetry
|
||||
return np.ones_like(vector[...,0],bool)
|
||||
return np.ones_like(vector_[...,0],bool)
|
||||
|
||||
if proper:
|
||||
components_proper = np.around(np.einsum('...ji,...i',
|
||||
np.broadcast_to(self.standard_triangle['proper'], vector.shape+(3,)),
|
||||
vector), 12)
|
||||
np.broadcast_to(self.standard_triangle['proper'], vector_.shape+(3,)),
|
||||
vector_), 12)
|
||||
components_improper = np.around(np.einsum('...ji,...i',
|
||||
np.broadcast_to(self.standard_triangle['improper'], vector.shape+(3,)),
|
||||
vector), 12)
|
||||
np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)),
|
||||
vector_), 12)
|
||||
return np.all(components_proper >= 0.0,axis=-1) \
|
||||
| np.all(components_improper >= 0.0,axis=-1)
|
||||
else:
|
||||
components = np.around(np.einsum('...ji,...i',
|
||||
np.broadcast_to(self.standard_triangle['improper'], vector.shape+(3,)),
|
||||
np.block([vector[...,:2],np.abs(vector[...,2:3])])), 12)
|
||||
np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)),
|
||||
np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
|
||||
|
||||
return np.all(components >= 0.0,axis=-1)
|
||||
|
||||
|
||||
def IPF_color(self,vector,in_SST=True,proper=False):
|
||||
def IPF_color(self,
|
||||
vector: FloatSequence,
|
||||
in_SST: bool = True,
|
||||
proper: bool = False) -> np.ndarray:
|
||||
"""
|
||||
Map vector to RGB color within standard stereographic triangle of own symmetry.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
vector : numpy.ndarray of shape (...,3)
|
||||
vector : numpy.ndarray, shape (...,3)
|
||||
Vector to colorize.
|
||||
Shape of vector blends with shape of own rotation array.
|
||||
For example, a rotation array of shape (3,2) and a (2,4) vector array result in (3,2,4) outputs.
|
||||
For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
|
||||
in_SST : bool, optional
|
||||
Consider symmetrically equivalent orientations such that poles are located in SST.
|
||||
Defaults to True.
|
||||
|
|
@ -697,7 +730,7 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Returns
|
||||
-------
|
||||
rgb : numpy.ndarray of shape (...,3)
|
||||
rgb : numpy.ndarray, shape (...,3)
|
||||
RGB array of IPF colors.
|
||||
|
||||
Examples
|
||||
|
|
@ -721,35 +754,35 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
if proper:
|
||||
components_proper = np.around(np.einsum('...ji,...i',
|
||||
np.broadcast_to(self.standard_triangle['proper'], vector_.shape+(3,)),
|
||||
np.broadcast_to(self.standard_triangle['proper'], vector_.shape+(3,)),
|
||||
vector_), 12)
|
||||
components_improper = np.around(np.einsum('...ji,...i',
|
||||
np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)),
|
||||
vector_), 12)
|
||||
in_SST = np.all(components_proper >= 0.0,axis=-1) \
|
||||
| np.all(components_improper >= 0.0,axis=-1)
|
||||
components = np.where((in_SST & np.all(components_proper >= 0.0,axis=-1))[...,np.newaxis],
|
||||
in_SST_ = np.all(components_proper >= 0.0,axis=-1) \
|
||||
| np.all(components_improper >= 0.0,axis=-1)
|
||||
components = np.where((in_SST_ & np.all(components_proper >= 0.0,axis=-1))[...,np.newaxis],
|
||||
components_proper,components_improper)
|
||||
else:
|
||||
components = np.around(np.einsum('...ji,...i',
|
||||
np.broadcast_to(self .standard_triangle['improper'], vector_.shape+(3,)),
|
||||
np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
|
||||
|
||||
in_SST = np.all(components >= 0.0,axis=-1)
|
||||
in_SST_ = np.all(components >= 0.0,axis=-1)
|
||||
|
||||
with np.errstate(invalid='ignore',divide='ignore'):
|
||||
rgb = (components/np.linalg.norm(components,axis=-1,keepdims=True))**0.5 # smoothen color ramps
|
||||
rgb = np.clip(rgb,0.,1.) # clip intensity
|
||||
rgb /= np.max(rgb,axis=-1,keepdims=True) # normalize to (HS)V = 1
|
||||
rgb[np.broadcast_to(~in_SST[...,np.newaxis],rgb.shape)] = 0.0
|
||||
rgb[np.broadcast_to(~in_SST_[...,np.newaxis],rgb.shape)] = 0.0
|
||||
|
||||
return rgb
|
||||
|
||||
|
||||
@property
|
||||
def symmetry_operations(self):
|
||||
def symmetry_operations(self) -> Rotation:
|
||||
"""Symmetry operations as Rotations."""
|
||||
_symmetry_operations = {
|
||||
_symmetry_operations: Dict[CrystalFamily, List] = {
|
||||
'cubic': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
|
|
@ -819,22 +852,25 @@ class Orientation(Rotation,Crystal):
|
|||
####################################################################################################
|
||||
# functions that require lattice, not just family
|
||||
|
||||
def to_pole(self,*,uvw=None,hkl=None,with_symmetry=False):
|
||||
def to_pole(self, *,
|
||||
uvw: FloatSequence = None,
|
||||
hkl: FloatSequence = None,
|
||||
with_symmetry: bool = False) -> np.ndarray:
|
||||
"""
|
||||
Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
|
||||
|
||||
Parameters
|
||||
----------
|
||||
uvw|hkl : numpy.ndarray of shape (...,3)
|
||||
uvw|hkl : numpy.ndarray, shape (...,3)
|
||||
Miller indices of crystallographic direction or plane normal.
|
||||
Shape of vector blends with shape of own rotation array.
|
||||
For example, a rotation array of shape (3,2) and a (2,4) vector array result in (3,2,4) outputs.
|
||||
For example, a rotation array, shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
|
||||
with_symmetry : bool, optional
|
||||
Calculate all N symmetrically equivalent vectors.
|
||||
|
||||
Returns
|
||||
-------
|
||||
vector : numpy.ndarray of shape (...,3) or (...,N,3)
|
||||
vector : numpy.ndarray, shape (...,3) or (...,N,3)
|
||||
Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.
|
||||
|
||||
"""
|
||||
|
|
@ -846,23 +882,24 @@ class Orientation(Rotation,Crystal):
|
|||
blend += sym_ops.shape
|
||||
v = sym_ops.broadcast_to(shape) \
|
||||
@ np.broadcast_to(v.reshape(util.shapeshifter(v.shape,shape+(3,))),shape+(3,))
|
||||
return ~(self.broadcast_to(blend)) \
|
||||
@ np.broadcast_to(v,blend+(3,))
|
||||
return ~(self.broadcast_to(blend))@ np.broadcast_to(v,blend+(3,))
|
||||
|
||||
|
||||
def Schmid(self,*,N_slip=None,N_twin=None):
|
||||
def Schmid(self, *,
|
||||
N_slip: IntSequence = None,
|
||||
N_twin: IntSequence = None) -> np.ndarray:
|
||||
u"""
|
||||
Calculate Schmid matrix P = d ⨂ n in the lab frame for selected deformation systems.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
N_slip|N_twin : iterable of int
|
||||
N_slip|N_twin : '*' or iterable of int
|
||||
Number of deformation systems per family of the deformation system.
|
||||
Use '*' to select all.
|
||||
|
||||
Returns
|
||||
-------
|
||||
P : numpy.ndarray of shape (N,...,3,3)
|
||||
P : numpy.ndarray, shape (N,...,3,3)
|
||||
Schmid matrix for each of the N deformation systems.
|
||||
|
||||
Examples
|
||||
|
|
@ -887,6 +924,8 @@ class Orientation(Rotation,Crystal):
|
|||
(self.kinematics('twin'),N_twin)
|
||||
if active == '*': active = [len(a) for a in kinematics['direction']]
|
||||
|
||||
if not active:
|
||||
raise ValueError('Schmid matrix not defined')
|
||||
d = self.to_frame(uvw=np.vstack([kinematics['direction'][i][:n] for i,n in enumerate(active)]))
|
||||
p = self.to_frame(hkl=np.vstack([kinematics['plane'][i][:n] for i,n in enumerate(active)]))
|
||||
P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=1,keepdims=True),
|
||||
|
|
@ -897,7 +936,8 @@ class Orientation(Rotation,Crystal):
|
|||
@ np.broadcast_to(P.reshape(util.shapeshifter(P.shape,shape)),shape)
|
||||
|
||||
|
||||
def related(self,model):
|
||||
def related(self: MyType,
|
||||
model: str) -> MyType:
|
||||
"""
|
||||
Orientations derived from the given relationship.
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -44,6 +44,13 @@ class Table:
|
|||
return '\n'.join(['# '+c for c in self.comments])+'\n'+data_repr
|
||||
|
||||
|
||||
def __eq__(self,
|
||||
other: object) -> bool:
|
||||
"""Compare to other Table."""
|
||||
return NotImplemented if not isinstance(other,Table) else \
|
||||
self.shapes == other.shapes and self.data.equals(other.data)
|
||||
|
||||
|
||||
def __getitem__(self,
|
||||
item: Union[slice, Tuple[slice, ...]]) -> 'Table':
|
||||
"""
|
||||
|
|
@ -75,20 +82,22 @@ class Table:
|
|||
colB colA
|
||||
0 1 0
|
||||
2 7 6
|
||||
>>> tbl[1:2,'colB']
|
||||
>>> tbl[[True,False,False,True],'colB']
|
||||
colB
|
||||
1 4
|
||||
2 7
|
||||
0 1
|
||||
3 10
|
||||
|
||||
"""
|
||||
item = (item,slice(None,None,None)) if isinstance(item,slice) else \
|
||||
item if isinstance(item[0],slice) else \
|
||||
(slice(None,None,None),item)
|
||||
sliced = self.data.loc[item]
|
||||
cols = np.array(sliced.columns if isinstance(sliced,pd.core.frame.DataFrame) else [item[1]])
|
||||
item_ = (item,slice(None,None,None)) if isinstance(item,(slice,np.ndarray)) else \
|
||||
(np.array(item),slice(None,None,None)) if isinstance(item,list) and np.array(item).dtype == np.bool_ else \
|
||||
(np.array(item[0]),item[1]) if isinstance(item[0],list) else \
|
||||
item if isinstance(item[0],(slice,np.ndarray)) else \
|
||||
(slice(None,None,None),item)
|
||||
sliced = self.data.loc[item_]
|
||||
cols = np.array(sliced.columns if isinstance(sliced,pd.core.frame.DataFrame) else [item_[1]])
|
||||
_,idx = np.unique(cols,return_index=True)
|
||||
return self.__class__(data=sliced,
|
||||
shapes = {k:self.shapes[k] for k in cols[np.sort(idx)]},
|
||||
shapes={k:self.shapes[k] for k in cols[np.sort(idx)]},
|
||||
comments=self.comments)
|
||||
|
||||
|
||||
|
|
@ -185,7 +194,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
mask : numpy.ndarray bool
|
||||
mask : numpy.ndarray of bool
|
||||
Mask indicating where corresponding table values are close.
|
||||
|
||||
"""
|
||||
|
|
@ -363,9 +372,9 @@ class Table:
|
|||
label : str
|
||||
Column label.
|
||||
data : numpy.ndarray
|
||||
New data.
|
||||
Replacement data.
|
||||
info : str, optional
|
||||
Human-readable information about the new data.
|
||||
Human-readable information about the modified data.
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
|
@ -398,9 +407,9 @@ class Table:
|
|||
label : str
|
||||
Column label.
|
||||
data : numpy.ndarray
|
||||
Modified data.
|
||||
New data.
|
||||
info : str, optional
|
||||
Human-readable information about the modified data.
|
||||
Human-readable information about the new data.
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
|
@ -476,7 +485,7 @@ class Table:
|
|||
labels: Union[str, List[str]],
|
||||
ascending: Union[bool, List[bool]] = True) -> 'Table':
|
||||
"""
|
||||
Sort table by values of given labels.
|
||||
Sort table by data of given columns.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
"""Functionality for typehints."""
|
||||
|
||||
from typing import Sequence, Union, TextIO
|
||||
from typing import Sequence, Union, Literal, TextIO
|
||||
from pathlib import Path
|
||||
|
||||
import numpy as np
|
||||
|
|
@ -9,6 +9,9 @@ import numpy as np
|
|||
FloatSequence = Union[np.ndarray,Sequence[float]]
|
||||
IntSequence = Union[np.ndarray,Sequence[int]]
|
||||
FileHandle = Union[TextIO, str, Path]
|
||||
CrystalFamily = Union[None,Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic']]
|
||||
CrystalLattice = Union[None,Literal['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF']]
|
||||
CrystalKinematics = Literal['slip', 'twin']
|
||||
NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.Generator]
|
||||
# BitGenerator does not exists in older numpy versions
|
||||
#NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.BitGenerator, np.random.Generator]
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@ import re
|
|||
import fractions
|
||||
from collections import abc
|
||||
from functools import reduce
|
||||
from typing import Union, Tuple, Iterable, Callable, Dict, List, Any, Literal, SupportsIndex, Sequence
|
||||
from typing import Union, Tuple, Iterable, Callable, Dict, List, Any, Literal
|
||||
from pathlib import Path
|
||||
|
||||
import numpy as np
|
||||
|
|
@ -427,7 +427,7 @@ def hybrid_IA(dist: np.ndarray,
|
|||
def shapeshifter(fro: Tuple[int, ...],
|
||||
to: Tuple[int, ...],
|
||||
mode: Literal['left','right'] = 'left',
|
||||
keep_ones: bool = False) -> Sequence[SupportsIndex]:
|
||||
keep_ones: bool = False) -> Tuple[int, ...]:
|
||||
"""
|
||||
Return dimensions that reshape 'fro' to become broadcastable to 'to'.
|
||||
|
||||
|
|
@ -490,7 +490,7 @@ def shapeshifter(fro: Tuple[int, ...],
|
|||
|
||||
|
||||
def shapeblender(a: Tuple[int, ...],
|
||||
b: Tuple[int, ...]) -> Sequence[SupportsIndex]:
|
||||
b: Tuple[int, ...]) -> Tuple[int, ...]:
|
||||
"""
|
||||
Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'.
|
||||
|
||||
|
|
|
|||
|
|
@ -96,6 +96,18 @@ class TestConfigMaterial:
|
|||
for i,m in enumerate(c['material']):
|
||||
assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
|
||||
|
||||
def test_from_table_with_constant(self):
|
||||
N = np.random.randint(3,10)
|
||||
a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])),
|
||||
np.ones(N*2),np.zeros(N*2),np.ones(N*2),np.ones(N*2),
|
||||
np.ones(N*2),
|
||||
)).T
|
||||
t = Table(a,{'varying':1,'constant':4,'ones':1})
|
||||
c = ConfigMaterial.from_table(t,**{'phase':'varying','O':'constant','homogenization':1})
|
||||
assert len(c['material']) == N
|
||||
for i,m in enumerate(c['material']):
|
||||
assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
|
||||
|
||||
@pytest.mark.parametrize('N,n,kw',[
|
||||
(1,1,{'phase':'Gold',
|
||||
'O':[1,0,0,0],
|
||||
|
|
|
|||
|
|
@ -59,10 +59,14 @@ class TestTable:
|
|||
|
||||
@pytest.mark.parametrize('N',[1,3,4])
|
||||
def test_slice(self,default,N):
|
||||
mask = np.random.choice([True,False],len(default))
|
||||
assert len(default[:N]) == 1+N
|
||||
assert len(default[:N,['F','s']]) == 1+N
|
||||
assert len(default[mask,['F','s']]) == np.count_nonzero(mask)
|
||||
assert default[mask,['F','s']] == default[mask][['F','s']] == default[['F','s']][mask]
|
||||
assert default[np.logical_not(mask),['F','s']] != default[mask][['F','s']]
|
||||
assert default[N:].get('F').shape == (len(default)-N,3,3)
|
||||
assert (default[:N,['v','s']].data == default['v','s'][:N].data).all().all()
|
||||
assert default[:N,['v','s']].data.equals(default['v','s'][:N].data)
|
||||
|
||||
@pytest.mark.parametrize('mode',['str','path'])
|
||||
def test_write_read(self,default,tmp_path,mode):
|
||||
|
|
|
|||
|
|
@ -192,11 +192,10 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
|
|||
|
||||
else validCalculation
|
||||
if (debugCPFEM%extensive) print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip
|
||||
call homogenization_mechanical_response(dt,[ip,ip],[elCP,elCP])
|
||||
call homogenization_mechanical_response(dt,(elCP-1)*discretization_nIPs + ip,(elCP-1)*discretization_nIPs + ip)
|
||||
if (.not. terminallyIll) &
|
||||
call homogenization_mechanical_response2(dt,[ip,ip],[elCP,elCP])
|
||||
|
||||
|
||||
terminalIllness: if (terminallyIll) then
|
||||
|
||||
call random_number(rnd)
|
||||
|
|
|
|||
|
|
@ -12,7 +12,8 @@ module discretization
|
|||
|
||||
integer, public, protected :: &
|
||||
discretization_nIPs, &
|
||||
discretization_Nelems
|
||||
discretization_Nelems, &
|
||||
discretization_Ncells
|
||||
|
||||
integer, public, protected, dimension(:), allocatable :: &
|
||||
discretization_materialAt !ToDo: discretization_ID_material
|
||||
|
|
@ -53,6 +54,7 @@ subroutine discretization_init(materialAt,&
|
|||
|
||||
discretization_Nelems = size(materialAt,1)
|
||||
discretization_nIPs = size(IPcoords0,2)/discretization_Nelems
|
||||
discretization_Ncells = discretization_Nelems*discretization_nIPs
|
||||
|
||||
discretization_materialAt = materialAt
|
||||
|
||||
|
|
|
|||
|
|
@ -31,7 +31,7 @@ module spectral_utilities
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! grid related information
|
||||
real(pReal), protected, public :: wgt !< weighting factor 1/Nelems
|
||||
integer, protected, public :: grid1Red !< cells(1)/2
|
||||
integer, protected, public :: cells1Red !< cells(1)/2
|
||||
real(pReal), protected, public, dimension(3) :: scaledGeomSize !< scaled geometry size for calculation of divergence
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -201,7 +201,7 @@ subroutine spectral_utilities_init
|
|||
num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
grid1Red = cells(1)/2 + 1
|
||||
cells1Red = cells(1)/2 + 1
|
||||
wgt = 1.0/real(product(cells),pReal)
|
||||
|
||||
num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file
|
||||
|
|
@ -265,8 +265,8 @@ subroutine spectral_utilities_init
|
|||
gridFFTW = int(cells,C_INTPTR_T)
|
||||
alloc_local = fftw_mpi_local_size_3d(gridFFTW(3), gridFFTW(2), gridFFTW(1)/2 +1, &
|
||||
PETSC_COMM_WORLD, local_K, local_K_offset)
|
||||
allocate (xi1st (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
|
||||
allocate (xi2nd (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
|
||||
allocate (xi1st (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
|
||||
allocate (xi2nd (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
|
||||
|
||||
tensorField = fftw_alloc_complex(tensorSize*alloc_local)
|
||||
call c_f_pointer(tensorField, tensorField_real, [3_C_INTPTR_T,3_C_INTPTR_T, &
|
||||
|
|
@ -333,7 +333,7 @@ subroutine spectral_utilities_init
|
|||
do j = 1, cells(2)
|
||||
k_s(2) = j - 1
|
||||
if (j > cells(2)/2 + 1) k_s(2) = k_s(2) - cells(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
|
||||
do i = 1, grid1Red
|
||||
do i = 1, cells1Red
|
||||
k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1
|
||||
xi2nd(1:3,i,j,k-cells3Offset) = utilities_getFreqDerivative(k_s)
|
||||
where(mod(cells,2)==0 .and. [i,j,k] == cells/2+1 .and. &
|
||||
|
|
@ -347,7 +347,7 @@ subroutine spectral_utilities_init
|
|||
if (num%memory_efficient) then ! allocate just single fourth order tensor
|
||||
allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal))
|
||||
else ! precalculation of gamma_hat field
|
||||
allocate (gamma_hat(3,3,3,3,grid1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
|
||||
allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
|
||||
endif
|
||||
|
||||
end subroutine spectral_utilities_init
|
||||
|
|
@ -362,7 +362,7 @@ end subroutine spectral_utilities_init
|
|||
subroutine utilities_updateGamma(C)
|
||||
|
||||
real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness
|
||||
complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx
|
||||
complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
|
||||
real(pReal), dimension(6,6) :: A, A_inv
|
||||
integer :: &
|
||||
i, j, k, &
|
||||
|
|
@ -372,27 +372,40 @@ subroutine utilities_updateGamma(C)
|
|||
C_ref = C
|
||||
|
||||
if (.not. num%memory_efficient) then
|
||||
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
|
||||
do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, grid1Red
|
||||
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
|
||||
!$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err)
|
||||
do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, cells1Red
|
||||
if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
do concurrent (l = 1:3, m = 1:3)
|
||||
#ifndef __INTEL_COMPILER
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
|
||||
end do
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
|
||||
temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
|
||||
end do
|
||||
A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re
|
||||
A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im
|
||||
#else
|
||||
forall(l = 1:3, m = 1:3) &
|
||||
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
|
||||
forall(l = 1:3, m = 1:3) &
|
||||
temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
|
||||
#endif
|
||||
A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re
|
||||
A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im
|
||||
if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
|
||||
call math_invert(A_inv, err, A)
|
||||
temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
|
||||
temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
|
||||
#ifndef __INTEL_COMPILER
|
||||
do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
|
||||
gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_complex(l,n)* &
|
||||
conjg(-xi1st(o,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
|
||||
gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m)
|
||||
end do
|
||||
#else
|
||||
forall(l=1:3, m=1:3, n=1:3, o=1:3) &
|
||||
gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m)
|
||||
#endif
|
||||
end if
|
||||
end if
|
||||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
|
||||
end subroutine utilities_updateGamma
|
||||
|
|
@ -405,7 +418,7 @@ end subroutine utilities_updateGamma
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTtensorForward
|
||||
|
||||
tensorField_real(1:3,1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
||||
end subroutine utilities_FFTtensorForward
|
||||
|
|
@ -429,7 +442,7 @@ end subroutine utilities_FFTtensorBackward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTscalarForward
|
||||
|
||||
scalarField_real(cells(1)+1:grid1Red*2,:,:) = 0.0_pReal
|
||||
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
|
||||
end subroutine utilities_FFTscalarForward
|
||||
|
|
@ -454,7 +467,7 @@ end subroutine utilities_FFTscalarBackward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTvectorForward
|
||||
|
||||
vectorField_real(1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
|
||||
|
||||
end subroutine utilities_FFTvectorForward
|
||||
|
|
@ -478,7 +491,7 @@ end subroutine utilities_FFTvectorBackward
|
|||
subroutine utilities_fourierGammaConvolution(fieldAim)
|
||||
|
||||
real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution
|
||||
complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx
|
||||
complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
|
||||
real(pReal), dimension(6,6) :: A, A_inv
|
||||
|
||||
integer :: &
|
||||
|
|
@ -493,38 +506,61 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! do the actual spectral method calculation (mechanical equilibrium)
|
||||
memoryEfficient: if (num%memory_efficient) then
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red
|
||||
!$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err,gamma_hat)
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red
|
||||
if (any([i,j,k+cells3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
#ifndef __INTEL_COMPILER
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
|
||||
end do
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
|
||||
temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
|
||||
end do
|
||||
A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re
|
||||
A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im
|
||||
#else
|
||||
forall(l = 1:3, m = 1:3) &
|
||||
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
|
||||
forall(l = 1:3, m = 1:3) &
|
||||
temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
|
||||
#endif
|
||||
A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re
|
||||
A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im
|
||||
if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
|
||||
call math_invert(A_inv, err, A)
|
||||
temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
|
||||
temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
|
||||
#ifndef __INTEL_COMPILER
|
||||
do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
|
||||
gamma_hat(l,m,n,o,1,1,1) = temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k)
|
||||
gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m)
|
||||
end do
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
|
||||
end do
|
||||
#else
|
||||
forall(l=1:3, m=1:3, n=1:3, o=1:3) &
|
||||
gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m)
|
||||
forall(l = 1:3, m = 1:3) &
|
||||
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
|
||||
#endif
|
||||
tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx
|
||||
else
|
||||
gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
tensorField_fourier(1:3,1:3,i,j,k) = cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
end if
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
|
||||
end do
|
||||
tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
|
||||
end if
|
||||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
else memoryEfficient
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
!$OMP PARALLEL DO PRIVATE(l,m,temp33_cmplx)
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
#ifndef __INTEL_COMPILER
|
||||
do concurrent(l = 1:3, m = 1:3)
|
||||
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * tensorField_fourier(1:3,1:3,i,j,k))
|
||||
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k))
|
||||
end do
|
||||
tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
|
||||
#else
|
||||
forall(l = 1:3, m = 1:3) &
|
||||
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k))
|
||||
#endif
|
||||
tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx
|
||||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
end if memoryEfficient
|
||||
|
||||
if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal)
|
||||
|
|
@ -544,12 +580,14 @@ subroutine utilities_fourierGreenConvolution(D_ref, mu_ref, Delta_t)
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! do the actual spectral method calculation
|
||||
do k = 1, cells3; do j = 1, cells(2) ;do i = 1, grid1Red
|
||||
!$OMP PARALLEL DO PRIVATE(GreenOp_hat)
|
||||
do k = 1, cells3; do j = 1, cells(2) ;do i = 1, cells1Red
|
||||
GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal) &
|
||||
/ (cmplx(mu_ref,0.0_pReal,pReal) + cmplx(Delta_t,0.0_pReal) &
|
||||
* sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k))))
|
||||
scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat
|
||||
enddo; enddo; enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end subroutine utilities_fourierGreenConvolution
|
||||
|
||||
|
|
@ -572,7 +610,7 @@ real(pReal) function utilities_divergenceRMS()
|
|||
! calculating RMS divergence criterion in Fourier space
|
||||
utilities_divergenceRMS = 0.0_pReal
|
||||
do k = 1, cells3; do j = 1, cells(2)
|
||||
do i = 2, grid1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice.
|
||||
do i = 2, cells1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice.
|
||||
utilities_divergenceRMS = utilities_divergenceRMS &
|
||||
+ 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k), & ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2, i.e. do not take square root and square again
|
||||
conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2) & ! --> sum squared L_2 norm of vector
|
||||
|
|
@ -584,10 +622,10 @@ real(pReal) function utilities_divergenceRMS()
|
|||
conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) &
|
||||
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), &
|
||||
conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) &
|
||||
+ sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
|
||||
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) &
|
||||
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
|
||||
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2)
|
||||
+ sum( real(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), &
|
||||
conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2) &
|
||||
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), &
|
||||
conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2)
|
||||
enddo; enddo
|
||||
if (cells(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of cells(1) == 1
|
||||
call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
|
|
@ -617,7 +655,7 @@ real(pReal) function utilities_curlRMS()
|
|||
utilities_curlRMS = 0.0_pReal
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2);
|
||||
do i = 2, grid1Red - 1
|
||||
do i = 2, cells1Red - 1
|
||||
do l = 1, 3
|
||||
curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) &
|
||||
-tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3))
|
||||
|
|
@ -640,12 +678,12 @@ real(pReal) function utilities_curlRMS()
|
|||
utilities_curlRMS = utilities_curlRMS &
|
||||
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (DC) does not have a conjugate complex counterpart (if cells(1) /= 1)
|
||||
do l = 1, 3
|
||||
curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) &
|
||||
-tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3))
|
||||
curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) &
|
||||
-tensorField_fourier(l,3,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1))
|
||||
curl_fourier = (+tensorField_fourier(l,2,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1) &
|
||||
-tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2))
|
||||
curl_fourier = (+tensorField_fourier(l,3,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2) &
|
||||
-tensorField_fourier(l,2,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3))
|
||||
curl_fourier = (+tensorField_fourier(l,1,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3) &
|
||||
-tensorField_fourier(l,3,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1))
|
||||
curl_fourier = (+tensorField_fourier(l,2,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1) &
|
||||
-tensorField_fourier(l,1,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2))
|
||||
enddo
|
||||
utilities_curlRMS = utilities_curlRMS &
|
||||
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if cells(1) /= 1)
|
||||
|
|
@ -736,9 +774,10 @@ subroutine utilities_fourierScalarGradient()
|
|||
|
||||
integer :: i, j, k
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) ! ToDo: no -conjg?
|
||||
enddo; enddo; enddo
|
||||
end do; end do; end do
|
||||
|
||||
end subroutine utilities_fourierScalarGradient
|
||||
|
||||
|
|
@ -748,11 +787,9 @@ end subroutine utilities_fourierScalarGradient
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_fourierVectorDivergence()
|
||||
|
||||
integer :: i, j, k
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
scalarField_fourier(i,j,k) = sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k)))
|
||||
enddo; enddo; enddo
|
||||
scalarField_fourier(1:cells1Red,1:cells(2),1:cells3) = sum(vectorField_fourier(1:3,1:cells1Red,1:cells(2),1:cells3) &
|
||||
*conjg(-xi1st),1)
|
||||
|
||||
end subroutine utilities_fourierVectorDivergence
|
||||
|
||||
|
|
@ -764,11 +801,12 @@ subroutine utilities_fourierVectorGradient()
|
|||
|
||||
integer :: i, j, k, m, n
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
do m = 1, 3; do n = 1, 3
|
||||
tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
|
||||
enddo; enddo
|
||||
enddo; enddo; enddo
|
||||
end do; end do
|
||||
end do; end do; end do
|
||||
|
||||
end subroutine utilities_fourierVectorGradient
|
||||
|
||||
|
|
@ -780,9 +818,10 @@ subroutine utilities_fourierTensorDivergence()
|
|||
|
||||
integer :: i, j, k
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
vectorField_fourier(:,i,j,k) = matmul(tensorField_fourier(:,:,i,j,k),conjg(-xi1st(:,i,j,k)))
|
||||
enddo; enddo; enddo
|
||||
end do; end do; end do
|
||||
|
||||
end subroutine utilities_fourierTensorDivergence
|
||||
|
||||
|
|
@ -812,9 +851,9 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
|
|||
|
||||
homogenization_F = reshape(F,[3,3,product(cells(1:2))*cells3]) ! set materialpoint target F to estimated field
|
||||
|
||||
call homogenization_mechanical_response(Delta_t,[1,1],[1,product(cells(1:2))*cells3]) ! calculate P field
|
||||
call homogenization_mechanical_response(Delta_t,1,product(cells(1:2))*cells3) ! calculate P field
|
||||
if (.not. terminallyIll) &
|
||||
call homogenization_thermal_response(Delta_t,[1,1],[1,product(cells(1:2))*cells3])
|
||||
call homogenization_thermal_response(Delta_t,1,product(cells(1:2))*cells3)
|
||||
if (.not. terminallyIll) &
|
||||
call homogenization_mechanical_response2(Delta_t,[1,1],[1,product(cells(1:2))*cells3])
|
||||
|
||||
|
|
@ -884,11 +923,10 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
|
|||
real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: &
|
||||
utilities_calculateRate
|
||||
|
||||
if (heterogeneous) then
|
||||
utilities_calculateRate = (field-field0) / dt
|
||||
else
|
||||
utilities_calculateRate = spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3)
|
||||
endif
|
||||
|
||||
utilities_calculateRate = merge((field-field0) / dt, &
|
||||
spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3), &
|
||||
heterogeneous)
|
||||
|
||||
end function utilities_calculateRate
|
||||
|
||||
|
|
@ -980,6 +1018,7 @@ end function utilities_getFreqDerivative
|
|||
subroutine utilities_updateCoords(F)
|
||||
|
||||
real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: F
|
||||
|
||||
real(pReal), dimension(3, cells(1),cells(2),cells3) :: IPcoords
|
||||
real(pReal), dimension(3, cells(1),cells(2),cells3+2) :: IPfluct_padded ! Fluctuations of cell center displacement (padded along z for MPI)
|
||||
real(pReal), dimension(3, cells(1)+1,cells(2)+1,cells3+1) :: nodeCoords
|
||||
|
|
@ -1010,20 +1049,23 @@ subroutine utilities_updateCoords(F)
|
|||
1, 1, 1, &
|
||||
0, 1, 1 ], [3,8])
|
||||
|
||||
|
||||
step = geomSize/real(cells, pReal)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! integration in Fourier space to get fluctuations of cell center discplacements
|
||||
tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F
|
||||
call utilities_FFTtensorForward()
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red
|
||||
!$OMP PARALLEL DO
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red
|
||||
if (any([i,j,k+cells3Offset] /= 1)) then
|
||||
vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) &
|
||||
/ sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal)
|
||||
else
|
||||
vectorField_fourier(1:3,i,j,k) = cmplx(0.0,0.0,pReal)
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
end if
|
||||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
|
||||
|
|
@ -1041,7 +1083,7 @@ subroutine utilities_updateCoords(F)
|
|||
rank_b = modulo(worldrank-1_MPI_INTEGER_KIND,worldsize)
|
||||
|
||||
! send bottom layer to process below
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,cells3+2),c,MPI_DOUBLE,rank_t,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(2),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
|
@ -1049,7 +1091,7 @@ subroutine utilities_updateCoords(F)
|
|||
! send top layer to process above
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,cells3+1),c,MPI_DOUBLE,rank_t,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(3),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
||||
call MPI_Waitall(4,request,status,err_MPI)
|
||||
|
|
|
|||
|
|
@ -222,14 +222,13 @@ end subroutine homogenization_init
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine homogenization_mechanical_response(Delta_t,FEsolving_execIP,FEsolving_execElem)
|
||||
subroutine homogenization_mechanical_response(Delta_t,cell_start,cell_end)
|
||||
|
||||
real(pReal), intent(in) :: Delta_t !< time increment
|
||||
integer, dimension(2), intent(in) :: FEsolving_execElem, FEsolving_execIP
|
||||
integer, intent(in) :: &
|
||||
cell_start, cell_end
|
||||
integer :: &
|
||||
NiterationMPstate, &
|
||||
ip, & !< integration point number
|
||||
el, & !< element number
|
||||
co, ce, ho, en
|
||||
logical :: &
|
||||
converged
|
||||
|
|
@ -237,45 +236,42 @@ subroutine homogenization_mechanical_response(Delta_t,FEsolving_execIP,FEsolving
|
|||
doneAndHappy
|
||||
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(ce,en,ho,NiterationMPstate,converged,doneAndHappy)
|
||||
do el = FEsolving_execElem(1),FEsolving_execElem(2)
|
||||
!$OMP PARALLEL DO PRIVATE(en,ho,co,NiterationMPstate,converged,doneAndHappy)
|
||||
do ce = cell_start, cell_end
|
||||
|
||||
do ip = FEsolving_execIP(1),FEsolving_execIP(2)
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
en = material_homogenizationEntry(ce)
|
||||
ho = material_homogenizationID(ce)
|
||||
en = material_homogenizationEntry(ce)
|
||||
ho = material_homogenizationID(ce)
|
||||
|
||||
call phase_restore(ce,.false.) ! wrong name (is more a forward function)
|
||||
call phase_restore(ce,.false.) ! wrong name (is more a forward function)
|
||||
|
||||
if(homogState(ho)%sizeState > 0) homogState(ho)%state(:,en) = homogState(ho)%state0(:,en)
|
||||
if(damageState_h(ho)%sizeState > 0) damageState_h(ho)%state(:,en) = damageState_h(ho)%state0(:,en)
|
||||
call damage_partition(ce)
|
||||
if(homogState(ho)%sizeState > 0) homogState(ho)%state(:,en) = homogState(ho)%state0(:,en)
|
||||
if(damageState_h(ho)%sizeState > 0) damageState_h(ho)%state(:,en) = damageState_h(ho)%state0(:,en)
|
||||
call damage_partition(ce)
|
||||
|
||||
doneAndHappy = [.false.,.true.]
|
||||
doneAndHappy = [.false.,.true.]
|
||||
|
||||
NiterationMPstate = 0
|
||||
convergenceLooping: do while (.not. (terminallyIll .or. doneAndHappy(1)) &
|
||||
.and. NiterationMPstate < num%nMPstate)
|
||||
NiterationMPstate = NiterationMPstate + 1
|
||||
NiterationMPstate = 0
|
||||
convergenceLooping: do while (.not. (terminallyIll .or. doneAndHappy(1)) &
|
||||
.and. NiterationMPstate < num%nMPstate)
|
||||
NiterationMPstate = NiterationMPstate + 1
|
||||
|
||||
call mechanical_partition(homogenization_F(1:3,1:3,ce),ce)
|
||||
converged = all([(phase_mechanical_constitutive(Delta_t,co,ip,el),co=1,homogenization_Nconstituents(ho))])
|
||||
if (converged) then
|
||||
doneAndHappy = mechanical_updateState(Delta_t,homogenization_F(1:3,1:3,ce),ce)
|
||||
converged = all(doneAndHappy)
|
||||
else
|
||||
doneAndHappy = [.true.,.false.]
|
||||
endif
|
||||
enddo convergenceLooping
|
||||
call mechanical_partition(homogenization_F(1:3,1:3,ce),ce)
|
||||
converged = all([(phase_mechanical_constitutive(Delta_t,co,ce),co=1,homogenization_Nconstituents(ho))])
|
||||
if (converged) then
|
||||
doneAndHappy = mechanical_updateState(Delta_t,homogenization_F(1:3,1:3,ce),ce)
|
||||
converged = all(doneAndHappy)
|
||||
else
|
||||
doneAndHappy = [.true.,.false.]
|
||||
end if
|
||||
end do convergenceLooping
|
||||
|
||||
converged = converged .and. all([(phase_damage_constitutive(Delta_t,co,ip,el),co=1,homogenization_Nconstituents(ho))])
|
||||
converged = converged .and. all([(phase_damage_constitutive(Delta_t,co,ce),co=1,homogenization_Nconstituents(ho))])
|
||||
|
||||
if (.not. converged) then
|
||||
if (.not. terminallyIll) print*, ' Cell ', ce, ' terminally ill'
|
||||
terminallyIll = .true.
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
if (.not. converged) then
|
||||
if (.not. terminallyIll) print*, ' Cell ', ce, ' terminally ill'
|
||||
terminallyIll = .true.
|
||||
end if
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end subroutine homogenization_mechanical_response
|
||||
|
|
@ -284,31 +280,27 @@ end subroutine homogenization_mechanical_response
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine homogenization_thermal_response(Delta_t,FEsolving_execIP,FEsolving_execElem)
|
||||
subroutine homogenization_thermal_response(Delta_t,cell_start,cell_end)
|
||||
|
||||
real(pReal), intent(in) :: Delta_t !< time increment
|
||||
integer, dimension(2), intent(in) :: FEsolving_execElem, FEsolving_execIP
|
||||
integer, intent(in) :: &
|
||||
cell_start, cell_end
|
||||
integer :: &
|
||||
ip, & !< integration point number
|
||||
el, & !< element number
|
||||
co, ce, ho
|
||||
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(ho,ce)
|
||||
do el = FEsolving_execElem(1),FEsolving_execElem(2)
|
||||
!$OMP PARALLEL DO PRIVATE(ho)
|
||||
do ce = cell_start, cell_end
|
||||
if (terminallyIll) continue
|
||||
do ip = FEsolving_execIP(1),FEsolving_execIP(2)
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
ho = material_homogenizationID(ce)
|
||||
call thermal_partition(ce)
|
||||
do co = 1, homogenization_Nconstituents(ho)
|
||||
if (.not. phase_thermal_constitutive(Delta_t,material_phaseID(co,ce),material_phaseEntry(co,ce))) then
|
||||
if (.not. terminallyIll) print*, ' Cell ', ce, ' terminally ill'
|
||||
terminallyIll = .true.
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
ho = material_homogenizationID(ce)
|
||||
call thermal_partition(ce)
|
||||
do co = 1, homogenization_Nconstituents(ho)
|
||||
if (.not. phase_thermal_constitutive(Delta_t,material_phaseID(co,ce),material_phaseEntry(co,ce))) then
|
||||
if (.not. terminallyIll) print*, ' Cell ', ce, ' terminally ill'
|
||||
terminallyIll = .true.
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end subroutine homogenization_thermal_response
|
||||
|
|
@ -331,11 +323,11 @@ subroutine homogenization_mechanical_response2(Delta_t,FEsolving_execIP,FEsolvin
|
|||
elementLooping3: do el = FEsolving_execElem(1),FEsolving_execElem(2)
|
||||
IpLooping3: do ip = FEsolving_execIP(1),FEsolving_execIP(2)
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
ho = material_homogenizationID(ce)
|
||||
do co = 1, homogenization_Nconstituents(ho)
|
||||
call crystallite_orientations(co,ip,el)
|
||||
ho = material_homogenizationID(ce)
|
||||
do co = 1, homogenization_Nconstituents(ho)
|
||||
call crystallite_orientations(co,ip,el)
|
||||
enddo
|
||||
call mechanical_homogenize(Delta_t,ce)
|
||||
call mechanical_homogenize(Delta_t,ce)
|
||||
enddo IpLooping3
|
||||
enddo elementLooping3
|
||||
!$OMP END PARALLEL DO
|
||||
|
|
|
|||
|
|
@ -131,20 +131,15 @@ module subroutine mechanical_homogenize(Delta_t,ce)
|
|||
integer :: co
|
||||
|
||||
|
||||
homogenization_P(1:3,1:3,ce) = phase_P(1,ce)
|
||||
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = phase_mechanical_dPdF(Delta_t,1,ce)
|
||||
homogenization_P(1:3,1:3,ce) = phase_P(1,ce)*material_v(1,ce)
|
||||
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = phase_mechanical_dPdF(Delta_t,1,ce)*material_v(1,ce)
|
||||
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
|
||||
homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) &
|
||||
+ phase_P(co,ce)
|
||||
+ phase_P(co,ce)*material_v(co,ce)
|
||||
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) &
|
||||
+ phase_mechanical_dPdF(Delta_t,co,ce)
|
||||
+ phase_mechanical_dPdF(Delta_t,co,ce)*material_v(co,ce)
|
||||
end do
|
||||
|
||||
homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) &
|
||||
/ real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
|
||||
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) &
|
||||
/ real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
|
||||
|
||||
end subroutine mechanical_homogenize
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -105,13 +105,11 @@ module function homogenization_mu_T(ce) result(mu)
|
|||
integer :: co
|
||||
|
||||
|
||||
mu = phase_mu_T(1,ce)
|
||||
mu = phase_mu_T(1,ce)*material_v(1,ce)
|
||||
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
|
||||
mu = mu + phase_mu_T(co,ce)
|
||||
mu = mu + phase_mu_T(co,ce)*material_v(co,ce)
|
||||
end do
|
||||
|
||||
mu = mu / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
|
||||
|
||||
end function homogenization_mu_T
|
||||
|
||||
|
||||
|
|
@ -126,13 +124,11 @@ module function homogenization_K_T(ce) result(K)
|
|||
integer :: co
|
||||
|
||||
|
||||
K = phase_K_T(1,ce)
|
||||
K = phase_K_T(1,ce)*material_v(1,ce)
|
||||
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
|
||||
K = K + phase_K_T(co,ce)
|
||||
K = K + phase_K_T(co,ce)*material_v(co,ce)
|
||||
end do
|
||||
|
||||
K = K / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
|
||||
|
||||
end function homogenization_K_T
|
||||
|
||||
|
||||
|
|
@ -147,13 +143,11 @@ module function homogenization_f_T(ce) result(f)
|
|||
integer :: co
|
||||
|
||||
|
||||
f = phase_f_T(material_phaseID(1,ce),material_phaseEntry(1,ce))
|
||||
f = phase_f_T(material_phaseID(1,ce),material_phaseEntry(1,ce))*material_v(1,ce)
|
||||
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
|
||||
f = f + phase_f_T(material_phaseID(co,ce),material_phaseEntry(co,ce))
|
||||
f = f + phase_f_T(material_phaseID(co,ce),material_phaseEntry(co,ce))*material_v(co,ce)
|
||||
end do
|
||||
|
||||
f = f/real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
|
||||
|
||||
end function homogenization_f_T
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -17,16 +17,17 @@ module material
|
|||
implicit none
|
||||
private
|
||||
|
||||
type :: tRotationContainer
|
||||
type(tRotation), dimension(:), allocatable :: data
|
||||
end type
|
||||
type :: tTensorContainer
|
||||
type, public :: tRotationContainer
|
||||
type(tRotation), dimension(:), allocatable :: data
|
||||
end type tRotationContainer
|
||||
|
||||
type, public :: tTensorContainer
|
||||
real(pReal), dimension(:,:,:), allocatable :: data
|
||||
end type
|
||||
end type tTensorContainer
|
||||
|
||||
|
||||
type(tRotationContainer), dimension(:), allocatable :: material_O_0
|
||||
type(tTensorContainer), dimension(:), allocatable :: material_F_i_0
|
||||
type(tRotationContainer), dimension(:), allocatable, public, protected :: material_O_0
|
||||
type(tTensorContainer), dimension(:), allocatable, public, protected :: material_F_i_0
|
||||
|
||||
integer, dimension(:), allocatable, public, protected :: &
|
||||
homogenization_Nconstituents !< number of grains in each homogenization
|
||||
|
|
@ -37,20 +38,17 @@ module material
|
|||
material_name_phase, & !< name of each phase
|
||||
material_name_homogenization !< name of each homogenization
|
||||
|
||||
integer, dimension(:), allocatable, public, protected :: & ! (elem)
|
||||
material_homogenizationID, & !< per cell TODO: material_ID_homogenization
|
||||
material_homogenizationEntry !< per cell TODO: material_entry_homogenization
|
||||
integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,elem)
|
||||
material_phaseAt, & !< phase ID of each element TODO: remove
|
||||
material_phaseID, & !< per (constituent,cell) TODO: material_ID_phase
|
||||
material_phaseEntry !< per (constituent,cell) TODO: material_entry_phase
|
||||
integer, dimension(:,:,:), allocatable, public, protected :: & ! (constituent,IP,elem)
|
||||
material_phaseMemberAt !TODO: remove
|
||||
integer, dimension(:), allocatable, public, protected :: & ! (cell)
|
||||
material_homogenizationID, & ! TODO: rename to material_ID_homogenization
|
||||
material_homogenizationEntry ! TODO: rename to material_entry_homogenization
|
||||
integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,cell)
|
||||
material_phaseID, & ! TODO: rename to material_ID_phase
|
||||
material_phaseEntry ! TODO: rename to material_entry_phase
|
||||
|
||||
real(pReal), dimension(:,:), allocatable, public, protected :: &
|
||||
material_v ! fraction
|
||||
|
||||
public :: &
|
||||
tTensorContainer, &
|
||||
tRotationContainer, &
|
||||
material_F_i_0, &
|
||||
material_O_0, &
|
||||
material_init
|
||||
|
||||
contains
|
||||
|
|
@ -97,11 +95,12 @@ subroutine parse()
|
|||
counterPhase, &
|
||||
counterHomogenization
|
||||
|
||||
real(pReal) :: &
|
||||
frac
|
||||
real(pReal) :: v
|
||||
integer :: &
|
||||
el, ip, co, ma, &
|
||||
h, ce
|
||||
el, ip, &
|
||||
ho, ph, &
|
||||
co, ce, &
|
||||
ma
|
||||
|
||||
materials => config_material%get('material')
|
||||
phases => config_material%get('phase')
|
||||
|
|
@ -118,51 +117,52 @@ subroutine parse()
|
|||
#endif
|
||||
|
||||
allocate(homogenization_Nconstituents(homogenizations%length))
|
||||
do h=1, homogenizations%length
|
||||
homogenization => homogenizations%get(h)
|
||||
homogenization_Nconstituents(h) = homogenization%get_asInt('N_constituents')
|
||||
do ho=1, homogenizations%length
|
||||
homogenization => homogenizations%get(ho)
|
||||
homogenization_Nconstituents(ho) = homogenization%get_asInt('N_constituents')
|
||||
end do
|
||||
homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
|
||||
|
||||
allocate(counterPhase(phases%length),source=0)
|
||||
allocate(counterHomogenization(homogenizations%length),source=0)
|
||||
|
||||
allocate(material_phaseAt(homogenization_maxNconstituents,discretization_Nelems),source=0)
|
||||
allocate(material_phaseMemberAt(homogenization_maxNconstituents,discretization_nIPs,discretization_Nelems),source=0)
|
||||
allocate(material_homogenizationID(discretization_Ncells),source=0)
|
||||
allocate(material_homogenizationEntry(discretization_Ncells),source=0)
|
||||
|
||||
allocate(material_phaseID(homogenization_maxNconstituents,discretization_Ncells),source=0)
|
||||
allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_Ncells),source=0)
|
||||
|
||||
allocate(material_homogenizationID(discretization_nIPs*discretization_Nelems),source=0)
|
||||
allocate(material_homogenizationEntry(discretization_nIPs*discretization_Nelems),source=0)
|
||||
allocate(material_phaseID(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
|
||||
allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
|
||||
allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
|
||||
|
||||
do el = 1, discretization_Nelems
|
||||
material => materials%get(discretization_materialAt(el))
|
||||
constituents => material%get('constituents')
|
||||
material => materials%get(discretization_materialAt(el))
|
||||
|
||||
ho = homogenizations%getIndex(material%get_asString('homogenization'))
|
||||
do ip = 1, discretization_nIPs
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
material_homogenizationID(ce) = homogenizations%getIndex(material%get_asString('homogenization'))
|
||||
counterHomogenization(material_homogenizationID(ce)) = counterHomogenization(material_homogenizationID(ce)) + 1
|
||||
material_homogenizationEntry(ce) = counterHomogenization(material_homogenizationID(ce))
|
||||
material_homogenizationID(ce) = ho
|
||||
counterHomogenization(ho) = counterHomogenization(ho) + 1
|
||||
material_homogenizationEntry(ce) = counterHomogenization(ho)
|
||||
end do
|
||||
|
||||
frac = 0.0_pReal
|
||||
constituents => material%get('constituents')
|
||||
do co = 1, constituents%length
|
||||
constituent => constituents%get(co)
|
||||
frac = frac + constituent%get_asFloat('v')
|
||||
|
||||
material_phaseAt(co,el) = phases%getIndex(constituent%get_asString('phase'))
|
||||
v = constituent%get_asFloat('v')
|
||||
|
||||
ph = phases%getIndex(constituent%get_asString('phase'))
|
||||
do ip = 1, discretization_nIPs
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
counterPhase(material_phaseAt(co,el)) = counterPhase(material_phaseAt(co,el)) + 1
|
||||
material_phaseMemberAt(co,ip,el) = counterPhase(material_phaseAt(co,el))
|
||||
material_phaseEntry(co,ce) = counterPhase(material_phaseAt(co,el))
|
||||
material_phaseID(co,ce) = material_phaseAt(co,el)
|
||||
material_phaseID(co,ce) = ph
|
||||
counterPhase(ph) = counterPhase(ph) + 1
|
||||
material_phaseEntry(co,ce) = counterPhase(ph)
|
||||
material_v(co,ce) = v
|
||||
end do
|
||||
|
||||
end do
|
||||
if (dNeq(frac,1.0_pReal,1.e-12_pReal)) call IO_error(153,ext_msg='constituent')
|
||||
if (dNeq(sum(material_v(1:constituents%length,ce)),1.0_pReal,1.e-9_pReal)) &
|
||||
call IO_error(153,ext_msg='constituent')
|
||||
|
||||
end do
|
||||
|
||||
|
|
|
|||
31
src/math.f90
31
src/math.f90
|
|
@ -262,9 +262,8 @@ pure function math_identity4th()
|
|||
math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k))
|
||||
enddo
|
||||
#else
|
||||
do i=1,3; do j=1,3; do k=1,3; do l=1,3
|
||||
forall(i=1:3, j=1:3, k=1:3, l=1:3) &
|
||||
math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k))
|
||||
enddo; enddo; enddo; enddo
|
||||
#endif
|
||||
|
||||
end function math_identity4th
|
||||
|
|
@ -338,9 +337,7 @@ pure function math_outer(A,B)
|
|||
math_outer(i,j) = A(i)*B(j)
|
||||
enddo
|
||||
#else
|
||||
do i=1,size(A,1); do j=1,size(B,1)
|
||||
math_outer(i,j) = A(i)*B(j)
|
||||
enddo; enddo
|
||||
forall(i=1:size(A,1), j=1:size(B,1)) math_outer(i,j) = A(i)*B(j)
|
||||
#endif
|
||||
|
||||
end function math_outer
|
||||
|
|
@ -387,9 +384,7 @@ pure function math_mul3333xx33(A,B)
|
|||
math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
|
||||
enddo
|
||||
#else
|
||||
do i=1,3; do j=1,3
|
||||
math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
|
||||
enddo; enddo
|
||||
forall (i=1:3, j=1:3) math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
|
||||
#endif
|
||||
|
||||
end function math_mul3333xx33
|
||||
|
|
@ -411,9 +406,7 @@ pure function math_mul3333xx3333(A,B)
|
|||
math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
|
||||
enddo
|
||||
#else
|
||||
do i=1,3; do j=1,3; do k=1,3; do l=1,3
|
||||
math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
|
||||
enddo; enddo; enddo; enddo
|
||||
forall(i=1:3, j=1:3, k=1:3, l=1:3) math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
|
||||
#endif
|
||||
|
||||
end function math_mul3333xx3333
|
||||
|
|
@ -752,9 +745,7 @@ pure function math_3333to99(m3333)
|
|||
math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
|
||||
enddo
|
||||
#else
|
||||
do i=1,9; do j=1,9
|
||||
math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
|
||||
enddo; enddo
|
||||
forall(i=1:9, j=1:9) math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
|
||||
#endif
|
||||
|
||||
end function math_3333to99
|
||||
|
|
@ -775,9 +766,7 @@ pure function math_99to3333(m99)
|
|||
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
|
||||
enddo
|
||||
#else
|
||||
do i=1,9; do j=1,9
|
||||
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
|
||||
enddo; enddo
|
||||
forall(i=1:9, j=1:9) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
|
||||
#endif
|
||||
|
||||
end function math_99to3333
|
||||
|
|
@ -810,9 +799,7 @@ pure function math_sym3333to66(m3333,weighted)
|
|||
math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
|
||||
enddo
|
||||
#else
|
||||
do i=1,6; do j=1,6
|
||||
math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
|
||||
enddo; enddo
|
||||
forall(i=1:6, j=1:6) math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
|
||||
#endif
|
||||
|
||||
end function math_sym3333to66
|
||||
|
|
@ -950,9 +937,7 @@ pure function math_3333toVoigt66_stiffness(C) result(C_tilde)
|
|||
C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
|
||||
end do
|
||||
#else
|
||||
do i=1,6; do j=1,6
|
||||
C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
|
||||
end do; end do
|
||||
forall(i=1:6, j=1:6) C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
|
||||
#endif
|
||||
|
||||
end function math_3333toVoigt66_stiffness
|
||||
|
|
|
|||
|
|
@ -150,7 +150,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
|
|||
|
||||
print'(/,1x,a)', '... evaluating constitutive response ......................................'
|
||||
|
||||
call homogenization_mechanical_response(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems]) ! calculate P field
|
||||
call homogenization_mechanical_response(timeinc,1,mesh_maxNips*mesh_NcpElems) ! calculate P field
|
||||
if (.not. terminallyIll) &
|
||||
call homogenization_mechanical_response2(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems])
|
||||
cutBack = .false.
|
||||
|
|
|
|||
|
|
@ -228,15 +228,15 @@ module phase
|
|||
|
||||
end function phase_thermal_constitutive
|
||||
|
||||
module function phase_damage_constitutive(Delta_t,co,ip,el) result(converged_)
|
||||
module function phase_damage_constitutive(Delta_t,co,ce) result(converged_)
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: co, ip, el
|
||||
integer, intent(in) :: co, ce
|
||||
logical :: converged_
|
||||
end function phase_damage_constitutive
|
||||
|
||||
module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged_)
|
||||
module function phase_mechanical_constitutive(Delta_t,co,ce) result(converged_)
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: co, ip, el
|
||||
integer, intent(in) :: co, ce
|
||||
logical :: converged_
|
||||
end function phase_mechanical_constitutive
|
||||
|
||||
|
|
@ -264,19 +264,18 @@ module phase
|
|||
real(pReal) :: f
|
||||
end function phase_f_T
|
||||
|
||||
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
|
||||
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,ip,el)
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
i, &
|
||||
e
|
||||
ip, &
|
||||
el
|
||||
type(tRotationContainer), dimension(:), intent(in) :: orientation
|
||||
end subroutine plastic_nonlocal_updateCompatibility
|
||||
|
||||
module subroutine plastic_dependentState(co,ip,el)
|
||||
module subroutine plastic_dependentState(ph,en)
|
||||
integer, intent(in) :: &
|
||||
co, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
ph, &
|
||||
en
|
||||
end subroutine plastic_dependentState
|
||||
|
||||
|
||||
|
|
@ -503,8 +502,8 @@ subroutine crystallite_init()
|
|||
ce, &
|
||||
co, & !< counter in integration point component loop
|
||||
ip, & !< counter in integration point loop
|
||||
el !< counter in element loop
|
||||
|
||||
el, & !< counter in element loop
|
||||
en, ph
|
||||
class(tNode), pointer :: &
|
||||
num_crystallite, &
|
||||
phases
|
||||
|
|
@ -543,13 +542,15 @@ subroutine crystallite_init()
|
|||
|
||||
phases => config_material%get('phase')
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(ce)
|
||||
!$OMP PARALLEL DO PRIVATE(ce,ph,en)
|
||||
do el = 1, discretization_Nelems
|
||||
do ip = 1, discretization_nIPs
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
|
||||
en = material_phaseEntry(co,ce)
|
||||
ph = material_phaseID(co,ce)
|
||||
call crystallite_orientations(co,ip,el)
|
||||
call plastic_dependentState(co,ip,el) ! update dependent state variables to be consistent with basic states
|
||||
call plastic_dependentState(ph,en) ! update dependent state variables to be consistent with basic states
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
|
@ -577,8 +578,8 @@ subroutine crystallite_orientations(co,ip,el)
|
|||
|
||||
call phase_O(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en))))
|
||||
|
||||
if (plasticState(material_phaseAt(1,el))%nonlocal) &
|
||||
call plastic_nonlocal_updateCompatibility(phase_O,material_phaseAt(1,el),ip,el)
|
||||
if (plasticState(material_phaseID(1,(el-1)*discretization_nIPs + ip))%nonlocal) &
|
||||
call plastic_nonlocal_updateCompatibility(phase_O,material_phaseID(1,(el-1)*discretization_nIPs + ip),ip,el)
|
||||
|
||||
|
||||
end subroutine crystallite_orientations
|
||||
|
|
|
|||
|
|
@ -127,21 +127,20 @@ end subroutine damage_init
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate stress (P)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_damage_constitutive(Delta_t,co,ip,el) result(converged_)
|
||||
module function phase_damage_constitutive(Delta_t,co,ce) result(converged_)
|
||||
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
co, &
|
||||
ip, &
|
||||
el
|
||||
ce
|
||||
logical :: converged_
|
||||
|
||||
integer :: &
|
||||
ph, en
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
ph = material_phaseID(co,ce)
|
||||
en = material_phaseEntry(co,ce)
|
||||
|
||||
converged_ = .not. integrateDamageState(Delta_t,ph,en)
|
||||
|
||||
|
|
|
|||
|
|
@ -79,15 +79,12 @@ submodule(phase) mechanical
|
|||
en
|
||||
end subroutine plastic_isotropic_LiAndItsTangent
|
||||
|
||||
module function plastic_dotState(subdt,co,ip,el,ph,en) result(dotState)
|
||||
module function plastic_dotState(subdt,ph,en) result(dotState)
|
||||
integer, intent(in) :: &
|
||||
co, & !< constituent
|
||||
ip, & !< integration point
|
||||
el, & !< element
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in) :: &
|
||||
subdt !< timestep
|
||||
subdt !< timestep
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
|
||||
dotState
|
||||
end function plastic_dotState
|
||||
|
|
@ -365,13 +362,11 @@ end subroutine mechanical_results
|
|||
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and
|
||||
!> intermediate acceleration of the Newton-Raphson correction
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) result(broken)
|
||||
function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: F,subFp0,subFi0
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in):: el, & ! element index
|
||||
ip, & ! integration point index
|
||||
co ! grain index
|
||||
integer, intent(in) :: ph, en
|
||||
|
||||
real(pReal), dimension(3,3):: Fp_new, & ! plastic deformation gradient at end of timestep
|
||||
invFp_new, & ! inverse of Fp_new
|
||||
|
|
@ -419,19 +414,13 @@ function integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) result(broken)
|
|||
ierr, & ! error indicator for LAPACK
|
||||
o, &
|
||||
p, &
|
||||
ph, &
|
||||
en, &
|
||||
jacoCounterLp, &
|
||||
jacoCounterLi ! counters to check for Jacobian update
|
||||
logical :: error,broken
|
||||
|
||||
|
||||
broken = .true.
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
|
||||
call plastic_dependentState(co,ip,el)
|
||||
call plastic_dependentState(ph,en)
|
||||
|
||||
Lpguess = phase_mechanical_Lp(ph)%data(1:3,1:3,en) ! take as first guess
|
||||
Liguess = phase_mechanical_Li(ph)%data(1:3,1:3,en) ! take as first guess
|
||||
|
|
@ -579,37 +568,32 @@ end function integrateStress
|
|||
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
|
||||
!> using Fixed Point Iteration to adapt the stepsize
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken)
|
||||
function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pReal), intent(in),dimension(:) :: subState0
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
el, & !< element index in element loop
|
||||
ip, & !< integration point index in ip loop
|
||||
co !< grain index in grain loop
|
||||
ph, &
|
||||
en
|
||||
logical :: &
|
||||
broken
|
||||
|
||||
integer :: &
|
||||
NiterationState, & !< number of iterations in state loop
|
||||
ph, &
|
||||
en, &
|
||||
sizeDotState
|
||||
real(pReal) :: &
|
||||
zeta
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: &
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
|
||||
r, & ! state residuum
|
||||
dotState
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState,2) :: &
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState,2) :: &
|
||||
dotState_last
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
broken = .true.
|
||||
|
||||
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
|
|
@ -620,10 +604,10 @@ function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) resul
|
|||
dotState_last(1:sizeDotState,2) = merge(dotState_last(1:sizeDotState,1),0.0, nIterationState > 1)
|
||||
dotState_last(1:sizeDotState,1) = dotState
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el)
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
if(broken) exit iteration
|
||||
|
||||
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) exit iteration
|
||||
|
||||
zeta = damper(dotState,dotState_last(1:sizeDotState,1),dotState_last(1:sizeDotState,2))
|
||||
|
|
@ -672,31 +656,26 @@ end function integrateStateFPI
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief integrate state with 1st order explicit Euler method
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken)
|
||||
function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pReal), intent(in),dimension(:) :: subState0
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
el, & !< element index in element loop
|
||||
ip, & !< integration point index in ip loop
|
||||
co !< grain index in grain loop
|
||||
ph, &
|
||||
en !< grain index in grain loop
|
||||
logical :: &
|
||||
broken
|
||||
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: &
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
|
||||
dotState
|
||||
integer :: &
|
||||
ph, &
|
||||
en, &
|
||||
sizeDotState
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
broken = .true.
|
||||
|
||||
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
|
|
@ -706,7 +685,7 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) res
|
|||
broken = plastic_deltaState(ph,en)
|
||||
if(broken) return
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el)
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
|
||||
end function integrateStateEuler
|
||||
|
||||
|
|
@ -714,32 +693,27 @@ end function integrateStateEuler
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief integrate stress, state with 1st order Euler method with adaptive step size
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken)
|
||||
function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pReal), intent(in),dimension(:) :: subState0
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
el, & !< element index in element loop
|
||||
ip, & !< integration point index in ip loop
|
||||
co !< grain index in grain loop
|
||||
ph, &
|
||||
en
|
||||
logical :: &
|
||||
broken
|
||||
|
||||
integer :: &
|
||||
ph, &
|
||||
en, &
|
||||
sizeDotState
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: &
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
|
||||
r, &
|
||||
dotState
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
broken = .true.
|
||||
|
||||
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
|
|
@ -751,10 +725,10 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip
|
|||
broken = plastic_deltaState(ph,en)
|
||||
if(broken) return
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el)
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
if(broken) return
|
||||
|
||||
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
broken = .not. converged(r + 0.5_pReal * dotState * Delta_t, &
|
||||
|
|
@ -767,12 +741,12 @@ end function integrateStateAdaptiveEuler
|
|||
!---------------------------------------------------------------------------------------------------
|
||||
!> @brief Integrate state (including stress integration) with the classic Runge Kutta method
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken)
|
||||
function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pReal), intent(in),dimension(:) :: subState0
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: co,ip,el
|
||||
integer, intent(in) :: ph, en
|
||||
logical :: broken
|
||||
|
||||
real(pReal), dimension(3,3), parameter :: &
|
||||
|
|
@ -787,7 +761,7 @@ function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) resul
|
|||
B = [1.0_pReal/6.0_pReal, 1.0_pReal/3.0_pReal, 1.0_pReal/3.0_pReal, 1.0_pReal/6.0_pReal]
|
||||
|
||||
|
||||
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C)
|
||||
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C)
|
||||
|
||||
end function integrateStateRK4
|
||||
|
||||
|
|
@ -795,12 +769,12 @@ end function integrateStateRK4
|
|||
!---------------------------------------------------------------------------------------------------
|
||||
!> @brief Integrate state (including stress integration) with the Cash-Carp method
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken)
|
||||
function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pReal), intent(in),dimension(:) :: subState0
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: co,ip,el
|
||||
integer, intent(in) :: ph, en
|
||||
logical :: broken
|
||||
|
||||
real(pReal), dimension(5,5), parameter :: &
|
||||
|
|
@ -822,7 +796,7 @@ function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) re
|
|||
13525.0_pReal/55296.0_pReal, 277.0_pReal/14336.0_pReal, 1._pReal/4._pReal]
|
||||
|
||||
|
||||
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,DB)
|
||||
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
|
||||
|
||||
end function integrateStateRKCK45
|
||||
|
||||
|
|
@ -831,7 +805,7 @@ end function integrateStateRKCK45
|
|||
!> @brief Integrate state (including stress integration) with an explicit Runge-Kutta method or an
|
||||
!! embedded explicit Runge-Kutta method
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,DB) result(broken)
|
||||
function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB) result(broken)
|
||||
|
||||
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pReal), intent(in),dimension(:) :: subState0
|
||||
|
|
@ -840,28 +814,23 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
|
|||
real(pReal), dimension(:), intent(in) :: B, C
|
||||
real(pReal), dimension(:), intent(in), optional :: DB
|
||||
integer, intent(in) :: &
|
||||
el, & !< element index in element loop
|
||||
ip, & !< integration point index in ip loop
|
||||
co !< grain index in grain loop
|
||||
ph, &
|
||||
en
|
||||
logical :: broken
|
||||
|
||||
integer :: &
|
||||
stage, & ! stage index in integration stage loop
|
||||
n, &
|
||||
ph, &
|
||||
en, &
|
||||
sizeDotState
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: &
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
|
||||
dotState
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState,size(B)) :: &
|
||||
real(pReal), dimension(plasticState(ph)%sizeDotState,size(B)) :: &
|
||||
plastic_RKdotState
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
broken = .true.
|
||||
|
||||
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
|
|
@ -879,10 +848,10 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
|
|||
plasticState(ph)%state(1:sizeDotState,en) = subState0 &
|
||||
+ dotState * Delta_t
|
||||
|
||||
broken = integrateStress(F_0 + (F-F_0) * Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage),co,ip,el)
|
||||
broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage), ph,en)
|
||||
if(broken) exit
|
||||
|
||||
dotState = plastic_dotState(Delta_t*C(stage), co,ip,el,ph,en)
|
||||
dotState = plastic_dotState(Delta_t*C(stage), ph,en)
|
||||
if (any(IEEE_is_NaN(dotState))) exit
|
||||
|
||||
enddo
|
||||
|
|
@ -904,7 +873,7 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
|
|||
broken = plastic_deltaState(ph,en)
|
||||
if(broken) return
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el)
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
|
||||
end function integrateStateRK
|
||||
|
||||
|
|
@ -1006,13 +975,12 @@ end subroutine mechanical_forward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate stress (P)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged_)
|
||||
module function phase_mechanical_constitutive(Delta_t,co,ce) result(converged_)
|
||||
|
||||
real(pReal), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
co, &
|
||||
ip, &
|
||||
el
|
||||
ce
|
||||
logical :: converged_
|
||||
|
||||
real(pReal) :: &
|
||||
|
|
@ -1028,16 +996,15 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged
|
|||
subLi0, &
|
||||
subF0, &
|
||||
subF
|
||||
real(pReal), dimension(:), allocatable :: subState0
|
||||
real(pReal), dimension(plasticState(material_phaseID(co,ce))%sizeState) :: subState0
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
ph = material_phaseID(co,ce)
|
||||
en = material_phaseEntry(co,ce)
|
||||
|
||||
subState0 = plasticState(ph)%state0(:,en)
|
||||
subLi0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
|
||||
subLp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en)
|
||||
allocate(subState0,source=plasticState(ph)%State0(:,en))
|
||||
subFp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
|
||||
subFi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
|
||||
subF0 = phase_mechanical_F0(ph)%data(1:3,1:3,en)
|
||||
|
|
@ -1070,7 +1037,7 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged
|
|||
subStep = num%subStepSizeCryst * subStep
|
||||
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = subFp0
|
||||
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = subFi0
|
||||
phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en) ! why no subS0 ? is S0 of any use?
|
||||
phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en)
|
||||
if (subStep < 1.0_pReal) then ! actual (not initial) cutback
|
||||
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = subLp0
|
||||
phase_mechanical_Li(ph)%data(1:3,1:3,en) = subLi0
|
||||
|
|
@ -1082,9 +1049,10 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! prepare for integration
|
||||
if (todo) then
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
subF = subF0 &
|
||||
+ subStep * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en))
|
||||
converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * Delta_t,co,ip,el)
|
||||
converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * Delta_t,ph,en)
|
||||
endif
|
||||
|
||||
enddo cutbackLooping
|
||||
|
|
|
|||
|
|
@ -160,16 +160,14 @@ submodule(phase:mechanical) plastic
|
|||
dotState
|
||||
end function dislotungsten_dotState
|
||||
|
||||
module subroutine nonlocal_dotState(Mp,timestep,ph,en,ip,el)
|
||||
module subroutine nonlocal_dotState(Mp,timestep,ph,en)
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< MandelStress
|
||||
real(pReal), intent(in) :: &
|
||||
timestep !< substepped crystallite time increment
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
en
|
||||
end subroutine nonlocal_dotState
|
||||
|
||||
module subroutine dislotwin_dependentState(ph,en)
|
||||
|
|
@ -184,12 +182,10 @@ submodule(phase:mechanical) plastic
|
|||
en
|
||||
end subroutine dislotungsten_dependentState
|
||||
|
||||
module subroutine nonlocal_dependentState(ph, en, ip, el)
|
||||
module subroutine nonlocal_dependentState(ph,en)
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
en
|
||||
end subroutine nonlocal_dependentState
|
||||
|
||||
module subroutine plastic_kinehardening_deltaState(Mp,ph,en)
|
||||
|
|
@ -299,12 +295,9 @@ end subroutine plastic_LpAndItsTangents
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief contains the constitutive equation for calculating the rate of change of microstructure
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function plastic_dotState(subdt,co,ip,el,ph,en) result(dotState)
|
||||
module function plastic_dotState(subdt,ph,en) result(dotState)
|
||||
|
||||
integer, intent(in) :: &
|
||||
co, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el, & !< element
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in) :: &
|
||||
|
|
@ -337,7 +330,7 @@ module function plastic_dotState(subdt,co,ip,el,ph,en) result(dotState)
|
|||
dotState = dislotungsten_dotState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_NONLOCAL_ID) plasticType
|
||||
call nonlocal_dotState(Mp,subdt,ph,en,ip,el)
|
||||
call nonlocal_dotState(Mp,subdt,ph,en)
|
||||
dotState = plasticState(ph)%dotState(:,en)
|
||||
|
||||
end select plasticType
|
||||
|
|
@ -349,21 +342,13 @@ end function plastic_dotState
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calls microstructure function of the different plasticity constitutive models
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine plastic_dependentState(co, ip, el)
|
||||
module subroutine plastic_dependentState(ph,en)
|
||||
|
||||
integer, intent(in) :: &
|
||||
co, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
|
||||
integer :: &
|
||||
ph, &
|
||||
en
|
||||
|
||||
|
||||
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
|
||||
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
|
||||
case (PLASTIC_DISLOTWIN_ID) plasticType
|
||||
|
|
@ -373,7 +358,7 @@ module subroutine plastic_dependentState(co, ip, el)
|
|||
call dislotungsten_dependentState(ph,en)
|
||||
|
||||
case (PLASTIC_NONLOCAL_ID) plasticType
|
||||
call nonlocal_dependentState(ph,en,ip,el)
|
||||
call nonlocal_dependentState(ph,en)
|
||||
|
||||
end select plasticType
|
||||
|
||||
|
|
@ -391,10 +376,9 @@ module function plastic_deltaState(ph, en) result(broken)
|
|||
en
|
||||
logical :: broken
|
||||
|
||||
real(pReal), dimension(3,3) :: &
|
||||
real(pReal), dimension(3,3) :: &
|
||||
Mp
|
||||
integer :: &
|
||||
myOffset, &
|
||||
mySize
|
||||
|
||||
|
||||
|
|
@ -419,7 +403,7 @@ module function plastic_deltaState(ph, en) result(broken)
|
|||
|
||||
broken = any(IEEE_is_NaN(plasticState(ph)%deltaState(:,en)))
|
||||
if (.not. broken) then
|
||||
mySize = plasticState(ph)%sizeDeltaState
|
||||
mySize = plasticState(ph)%sizeDeltaState
|
||||
plasticState(ph)%deltaState2(1:mySize,en) = plasticState(ph)%deltaState2(1:mySize,en) &
|
||||
+ plasticState(ph)%deltaState(1:mySize,en)
|
||||
end if
|
||||
|
|
|
|||
|
|
@ -15,6 +15,9 @@ submodule(phase:plastic) nonlocal
|
|||
|
||||
type :: tGeometry
|
||||
real(pReal), dimension(:), allocatable :: V_0
|
||||
integer, dimension(:,:,:), allocatable :: IPneighborhood
|
||||
real(pReal), dimension(:,:), allocatable :: IParea, IPcoordinates
|
||||
real(pReal), dimension(:,:,:), allocatable :: IPareaNormal
|
||||
end type tGeometry
|
||||
|
||||
type(tGeometry), dimension(:), allocatable :: geom
|
||||
|
|
@ -123,8 +126,10 @@ submodule(phase:plastic) nonlocal
|
|||
|
||||
type :: tNonlocalDependentState
|
||||
real(pReal), allocatable, dimension(:,:) :: &
|
||||
tau_pass, &
|
||||
tau_Back
|
||||
tau_pass, &
|
||||
tau_Back
|
||||
real(pReal), allocatable, dimension(:,:,:,:,:) :: &
|
||||
compatibility
|
||||
end type tNonlocalDependentState
|
||||
|
||||
type :: tNonlocalState
|
||||
|
|
@ -160,7 +165,6 @@ submodule(phase:plastic) nonlocal
|
|||
state0
|
||||
|
||||
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters
|
||||
|
||||
type(tNonlocalDependentState), dimension(:), allocatable :: dependentState
|
||||
|
||||
contains
|
||||
|
|
@ -406,6 +410,10 @@ module function plastic_nonlocal_init() result(myPlasticity)
|
|||
call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState,0) ! ToDo: state structure does not follow convention
|
||||
|
||||
allocate(geom(ph)%V_0(Nmembers))
|
||||
allocate(geom(ph)%IPneighborhood(3,nIPneighbors,Nmembers))
|
||||
allocate(geom(ph)%IPareaNormal(3,nIPneighbors,Nmembers))
|
||||
allocate(geom(ph)%IParea(nIPneighbors,Nmembers))
|
||||
allocate(geom(ph)%IPcoordinates(3,Nmembers))
|
||||
call storeGeometry(ph)
|
||||
|
||||
if(plasticState(ph)%nonlocal .and. .not. allocated(IPneighborhood)) &
|
||||
|
|
@ -489,6 +497,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
|
|||
|
||||
allocate(dst%tau_pass(prm%sum_N_sl,Nmembers),source=0.0_pReal)
|
||||
allocate(dst%tau_back(prm%sum_N_sl,Nmembers),source=0.0_pReal)
|
||||
allocate(dst%compatibility(2,maxval(param%sum_N_sl),maxval(param%sum_N_sl),nIPneighbors,Nmembers),source=0.0_pReal)
|
||||
end associate
|
||||
|
||||
if (Nmembers > 0) call stateInit(ini,ph,Nmembers)
|
||||
|
|
@ -543,13 +552,11 @@ end function plastic_nonlocal_init
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculates quantities characterizing the microstructure
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine nonlocal_dependentState(ph, en, ip, el)
|
||||
module subroutine nonlocal_dependentState(ph, en)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en, &
|
||||
ip, &
|
||||
el
|
||||
en
|
||||
|
||||
integer :: &
|
||||
no, & !< neighbor offset
|
||||
|
|
@ -650,12 +657,12 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
|
|||
nRealNeighbors = 0.0_pReal
|
||||
neighbor_rhoTotal = 0.0_pReal
|
||||
do n = 1,nIPneighbors
|
||||
neighbor_el = IPneighborhood(1,n,ip,el)
|
||||
neighbor_ip = IPneighborhood(2,n,ip,el)
|
||||
no = material_phasememberAt(1,neighbor_ip,neighbor_el)
|
||||
if (neighbor_el > 0 .and. neighbor_ip > 0) then
|
||||
if (material_phaseAt(1,neighbor_el) == ph) then
|
||||
neighbor_el = geom(ph)%IPneighborhood(1,n,en)
|
||||
neighbor_ip = geom(ph)%IPneighborhood(2,n,en)
|
||||
|
||||
if (neighbor_el > 0 .and. neighbor_ip > 0) then
|
||||
if (material_phaseID(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip) == ph) then
|
||||
no = material_phaseEntry(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip)
|
||||
nRealNeighbors = nRealNeighbors + 1.0_pReal
|
||||
rho_neighbor0 = getRho0(ph,no)
|
||||
|
||||
|
|
@ -665,11 +672,11 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
|
|||
neighbor_rhoTotal(1,:,n) = sum(abs(rho_neighbor0(:,edg)),2)
|
||||
neighbor_rhoTotal(2,:,n) = sum(abs(rho_neighbor0(:,scr)),2)
|
||||
|
||||
connection_latticeConf(1:3,n) = matmul(invFe, discretization_IPcoords(1:3,neighbor_el+neighbor_ip-1) &
|
||||
- discretization_IPcoords(1:3,el+neighbor_ip-1))
|
||||
normal_latticeConf = matmul(transpose(invFp), IPareaNormal(1:3,n,ip,el))
|
||||
connection_latticeConf(1:3,n) = matmul(invFe, geom(ph)%IPcoordinates(1:3,no) &
|
||||
- geom(ph)%IPcoordinates(1:3,en))
|
||||
normal_latticeConf = matmul(transpose(invFp), geom(ph)%IPareaNormal(1:3,n,en))
|
||||
if (math_inner(normal_latticeConf,connection_latticeConf(1:3,n)) < 0.0_pReal) & ! neighboring connection points in opposite direction to face normal: must be periodic image
|
||||
connection_latticeConf(1:3,n) = normal_latticeConf * IPvolume(ip,el)/IParea(n,ip,el) ! instead take the surface normal scaled with the diameter of the cell
|
||||
connection_latticeConf(1:3,n) = normal_latticeConf * geom(ph)%V_0(en)/geom(ph)%IParea(n,en) ! instead take the surface normal scaled with the diameter of the cell
|
||||
else
|
||||
! local neighbor or different lattice structure or different constitution instance -> use central values instead
|
||||
connection_latticeConf(1:3,n) = 0.0_pReal
|
||||
|
|
@ -939,7 +946,7 @@ end subroutine plastic_nonlocal_deltaState
|
|||
!> @brief calculates the rate of change of microstructure
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
module subroutine nonlocal_dotState(Mp,timestep, &
|
||||
ph,en,ip,el)
|
||||
ph,en)
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< MandelStress
|
||||
|
|
@ -947,9 +954,7 @@ module subroutine nonlocal_dotState(Mp,timestep, &
|
|||
timestep !< substepped crystallite time increment
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
en
|
||||
|
||||
integer :: &
|
||||
c, & !< character of dislocation
|
||||
|
|
@ -1099,7 +1104,7 @@ module subroutine nonlocal_dotState(Mp,timestep, &
|
|||
- rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) &
|
||||
- rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have
|
||||
|
||||
rhoDot = rhoDotFlux(timestep, ph,en,ip,el) &
|
||||
rhoDot = rhoDotFlux(timestep, ph,en) &
|
||||
+ rhoDotMultiplication &
|
||||
+ rhoDotSingle2DipoleGlide &
|
||||
+ rhoDotAthermalAnnihilation &
|
||||
|
|
@ -1110,7 +1115,7 @@ module subroutine nonlocal_dotState(Mp,timestep, &
|
|||
.or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then
|
||||
#ifdef DEBUG
|
||||
if (debugConstitutive%extensive) then
|
||||
print'(a,i5,a,i2)', '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
|
||||
print'(a,i5,a,i2)', '<< CONST >> evolution rate leads to negative density at ph ',ph,' en ',en
|
||||
print'(a)', '<< CONST >> enforcing cutback !!!'
|
||||
end if
|
||||
#endif
|
||||
|
|
@ -1129,20 +1134,17 @@ end subroutine nonlocal_dotState
|
|||
!> @brief calculates the rate of change of microstructure
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
#if __INTEL_COMPILER >= 2020
|
||||
non_recursive function rhoDotFlux(timestep,ph,en,ip,el)
|
||||
non_recursive function rhoDotFlux(timestep,ph,en)
|
||||
#else
|
||||
function rhoDotFlux(timestep,ph,en,ip,el)
|
||||
function rhoDotFlux(timestep,ph,en)
|
||||
#endif
|
||||
real(pReal), intent(in) :: &
|
||||
timestep !< substepped crystallite time increment
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
en
|
||||
|
||||
integer :: &
|
||||
neighbor_ph, & !< phase of my neighbor's plasticity
|
||||
ns, & !< short notation for the total number of active slip systems
|
||||
c, & !< character of dislocation
|
||||
n, & !< index of my current neighbor
|
||||
|
|
@ -1215,14 +1217,14 @@ function rhoDotFlux(timestep,ph,en,ip,el)
|
|||
!*** check CFL (Courant-Friedrichs-Lewy) condition for flux
|
||||
if (any( abs(dot_gamma) > 0.0_pReal & ! any active slip system ...
|
||||
.and. prm%C_CFL * abs(v0) * timestep &
|
||||
> IPvolume(ip,el) / maxval(IParea(:,ip,el)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here)
|
||||
> geom(ph)%V_0(en)/ maxval(geom(ph)%IParea(:,en)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here)
|
||||
#ifdef DEBUG
|
||||
if (debugConstitutive%extensive) then
|
||||
print'(a,i5,a,i2)', '<< CONST >> CFL condition not fullfilled at el ',el,' ip ',ip
|
||||
print'(a,i5,a,i2)', '<< CONST >> CFL condition not fullfilled at ph ',ph,' en ',en
|
||||
print'(a,e10.3,a,e10.3)', '<< CONST >> velocity is at ', &
|
||||
maxval(abs(v0), abs(dot_gamma) > 0.0_pReal &
|
||||
.and. prm%C_CFL * abs(v0) * timestep &
|
||||
> IPvolume(ip,el) / maxval(IParea(:,ip,el))), &
|
||||
> geom(ph)%V_0(en) / maxval(geom(ph)%IParea(:,en))), &
|
||||
' at a timestep of ',timestep
|
||||
print*, '<< CONST >> enforcing cutback !!!'
|
||||
end if
|
||||
|
|
@ -1245,19 +1247,18 @@ function rhoDotFlux(timestep,ph,en,ip,el)
|
|||
|
||||
neighbors: do n = 1,nIPneighbors
|
||||
|
||||
neighbor_el = IPneighborhood(1,n,ip,el)
|
||||
neighbor_ip = IPneighborhood(2,n,ip,el)
|
||||
neighbor_n = IPneighborhood(3,n,ip,el)
|
||||
np = material_phaseAt(1,neighbor_el)
|
||||
no = material_phasememberAt(1,neighbor_ip,neighbor_el)
|
||||
neighbor_el = geom(ph)%IPneighborhood(1,n,en)
|
||||
neighbor_ip = geom(ph)%IPneighborhood(2,n,en)
|
||||
neighbor_n = geom(ph)%IPneighborhood(3,n,en)
|
||||
np = material_phaseID(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip)
|
||||
no = material_phaseEntry(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip)
|
||||
|
||||
opposite_neighbor = n + mod(n,2) - mod(n+1,2)
|
||||
opposite_el = IPneighborhood(1,opposite_neighbor,ip,el)
|
||||
opposite_ip = IPneighborhood(2,opposite_neighbor,ip,el)
|
||||
opposite_n = IPneighborhood(3,opposite_neighbor,ip,el)
|
||||
opposite_el = geom(ph)%IPneighborhood(1,opposite_neighbor,en)
|
||||
opposite_ip = geom(ph)%IPneighborhood(2,opposite_neighbor,en)
|
||||
opposite_n = geom(ph)%IPneighborhood(3,opposite_neighbor,en)
|
||||
|
||||
if (neighbor_n > 0) then ! if neighbor exists, average deformation gradient
|
||||
neighbor_ph = material_phaseAt(1,neighbor_el)
|
||||
neighbor_F = phase_mechanical_F(np)%data(1:3,1:3,no)
|
||||
neighbor_Fe = matmul(neighbor_F, math_inv33(phase_mechanical_Fp(np)%data(1:3,1:3,no)))
|
||||
Favg = 0.5_pReal * (my_F + neighbor_F)
|
||||
|
|
@ -1276,12 +1277,12 @@ function rhoDotFlux(timestep,ph,en,ip,el)
|
|||
!* The entering flux from my neighbor will be distributed on my slip systems according to the
|
||||
!* compatibility
|
||||
if (neighbor_n > 0) then
|
||||
if (phase_plasticity(material_phaseAt(1,neighbor_el)) == PLASTIC_NONLOCAL_ID .and. &
|
||||
any(compatibility(:,:,:,n,ip,el) > 0.0_pReal)) then
|
||||
if (phase_plasticity(np) == PLASTIC_NONLOCAL_ID .and. &
|
||||
any(dependentState(ph)%compatibility(:,:,:,n,en) > 0.0_pReal)) then
|
||||
|
||||
forall (s = 1:ns, t = 1:4)
|
||||
neighbor_v0(s,t) = plasticState(np)%state0(iV (s,t,neighbor_ph),no)
|
||||
neighbor_rhoSgl0(s,t) = max(plasticState(np)%state0(iRhoU(s,t,neighbor_ph),no),0.0_pReal)
|
||||
neighbor_v0(s,t) = plasticState(np)%state0(iV (s,t,np),no)
|
||||
neighbor_rhoSgl0(s,t) = max(plasticState(np)%state0(iRhoU(s,t,np),no),0.0_pReal)
|
||||
endforall
|
||||
|
||||
where (neighbor_rhoSgl0 * IPvolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%rho_min &
|
||||
|
|
@ -1301,12 +1302,12 @@ function rhoDotFlux(timestep,ph,en,ip,el)
|
|||
.and. v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal ) then ! ... only if no sign change in flux density
|
||||
lineLength = neighbor_rhoSgl0(s,t) * neighbor_v0(s,t) &
|
||||
* math_inner(m(1:3,s,t), normal_neighbor2me) * area ! positive line length that wants to enter through this interface
|
||||
where (compatibility(c,:,s,n,ip,el) > 0.0_pReal) &
|
||||
where (dependentState(ph)%compatibility(c,:,s,n,en) > 0.0_pReal) &
|
||||
rhoDotFlux(:,t) = rhoDotFlux(1:ns,t) &
|
||||
+ lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2 ! transferring to equally signed mobile dislocation type
|
||||
where (compatibility(c,:,s,n,ip,el) < 0.0_pReal) &
|
||||
+ lineLength/geom(ph)%V_0(en)*dependentState(ph)%compatibility(c,:,s,n,en)**2 ! transferring to equally signed mobile dislocation type
|
||||
where (dependentState(ph)%compatibility(c,:,s,n,en) < 0.0_pReal) &
|
||||
rhoDotFlux(:,topp) = rhoDotFlux(:,topp) &
|
||||
+ lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2 ! transferring to opposite signed mobile dislocation type
|
||||
+ lineLength/geom(ph)%V_0(en)*dependentState(ph)%compatibility(c,:,s,n,en)**2 ! transferring to opposite signed mobile dislocation type
|
||||
|
||||
end if
|
||||
end do
|
||||
|
|
@ -1322,28 +1323,28 @@ function rhoDotFlux(timestep,ph,en,ip,el)
|
|||
!* In case of reduced transmissivity, part of the leaving flux is stored as dead dislocation density.
|
||||
!* That means for an interface of zero transmissivity the leaving flux is fully converted to dead dislocations.
|
||||
if (opposite_n > 0) then
|
||||
if (phase_plasticity(material_phaseAt(1,opposite_el)) == PLASTIC_NONLOCAL_ID) then
|
||||
if (phase_plasticity(np) == PLASTIC_NONLOCAL_ID) then
|
||||
|
||||
normal_me2neighbor_defConf = math_det33(Favg) &
|
||||
* matmul(math_inv33(transpose(Favg)),IPareaNormal(1:3,n,ip,el)) ! normal of the interface in (average) deformed configuration (pointing en => neighbor)
|
||||
* matmul(math_inv33(transpose(Favg)),geom(ph)%IPareaNormal(1:3,n,en)) ! normal of the interface in (average) deformed configuration (pointing en => neighbor)
|
||||
normal_me2neighbor = matmul(transpose(my_Fe), normal_me2neighbor_defConf) &
|
||||
/ math_det33(my_Fe) ! interface normal in my lattice configuration
|
||||
area = IParea(n,ip,el) * norm2(normal_me2neighbor)
|
||||
area = geom(ph)%IParea(n,en) * norm2(normal_me2neighbor)
|
||||
normal_me2neighbor = normal_me2neighbor / norm2(normal_me2neighbor) ! normalize the surface normal to unit length
|
||||
do s = 1,ns
|
||||
do t = 1,4
|
||||
c = (t + 1) / 2
|
||||
if (v0(s,t) * math_inner(m(1:3,s,t), normal_me2neighbor) > 0.0_pReal ) then ! flux from en to my neighbor == leaving flux for en (might also be a pure flux from my mobile density to dead density if interface not at all transmissive)
|
||||
if (v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal) then ! no sign change in flux density
|
||||
transmissivity = sum(compatibility(c,:,s,n,ip,el)**2) ! overall transmissivity from this slip system to my neighbor
|
||||
transmissivity = sum(dependentState(ph)%compatibility(c,:,s,n,en)**2) ! overall transmissivity from this slip system to my neighbor
|
||||
else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor
|
||||
transmissivity = 0.0_pReal
|
||||
end if
|
||||
lineLength = my_rhoSgl0(s,t) * v0(s,t) &
|
||||
* math_inner(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface
|
||||
rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / IPvolume(ip,el) ! subtract dislocation flux from current type
|
||||
rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / geom(ph)%V_0(en) ! subtract dislocation flux from current type
|
||||
rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) &
|
||||
+ lineLength / IPvolume(ip,el) * (1.0_pReal - transmissivity) &
|
||||
+ lineLength / geom(ph)%V_0(en) * (1.0_pReal - transmissivity) &
|
||||
* sign(1.0_pReal, v0(s,t)) ! dislocation flux that is not able to leave through interface (because of low transmissivity) will remain as immobile single density at the material point
|
||||
end if
|
||||
end do
|
||||
|
|
@ -1364,14 +1365,14 @@ end function rhoDotFlux
|
|||
! plane normals and signed cosine of the angle between the slip directions. Only the largest values
|
||||
! that sum up to a total of 1 are considered, all others are set to zero.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
|
||||
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,ip,el)
|
||||
|
||||
type(tRotationContainer), dimension(:), intent(in) :: &
|
||||
orientation ! crystal orientation
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
i, &
|
||||
e
|
||||
ip, &
|
||||
el
|
||||
|
||||
integer :: &
|
||||
n, & ! neighbor index
|
||||
|
|
@ -1397,16 +1398,16 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
|
|||
associate(prm => param(ph))
|
||||
ns = prm%sum_N_sl
|
||||
|
||||
en = material_phaseMemberAt(1,i,e)
|
||||
en = material_phaseEntry(1,(el-1)*discretization_nIPs + ip)
|
||||
!*** start out fully compatible
|
||||
my_compatibility = 0.0_pReal
|
||||
forall(s1 = 1:ns) my_compatibility(:,s1,s1,:) = 1.0_pReal
|
||||
|
||||
neighbors: do n = 1,nIPneighbors
|
||||
neighbor_e = IPneighborhood(1,n,i,e)
|
||||
neighbor_i = IPneighborhood(2,n,i,e)
|
||||
neighbor_me = material_phaseMemberAt(1,neighbor_i,neighbor_e)
|
||||
neighbor_phase = material_phaseAt(1,neighbor_e)
|
||||
neighbor_e = IPneighborhood(1,n,ip,el)
|
||||
neighbor_i = IPneighborhood(2,n,ip,el)
|
||||
neighbor_me = material_phaseEntry(1,(neighbor_e-1)*discretization_nIPs + neighbor_i)
|
||||
neighbor_phase = material_phaseID(1,(neighbor_e-1)*discretization_nIPs + neighbor_i)
|
||||
|
||||
if (neighbor_e <= 0 .or. neighbor_i <= 0) then
|
||||
!* FREE SURFACE
|
||||
|
|
@ -1465,7 +1466,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
|
|||
|
||||
end do neighbors
|
||||
|
||||
compatibility(:,:,:,:,i,e) = my_compatibility
|
||||
dependentState(ph)%compatibility(:,:,:,:,material_phaseEntry(1,(el-1)*discretization_nIPs + ip)) = my_compatibility
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -1756,14 +1757,29 @@ subroutine storeGeometry(ph)
|
|||
|
||||
integer, intent(in) :: ph
|
||||
|
||||
integer :: ce, co
|
||||
integer :: ce, co, nCell
|
||||
real(pReal), dimension(:), allocatable :: V
|
||||
integer, dimension(:,:,:), allocatable :: neighborhood
|
||||
real(pReal), dimension(:,:), allocatable :: area, coords
|
||||
real(pReal), dimension(:,:,:), allocatable :: areaNormal
|
||||
|
||||
nCell = product(shape(IPvolume))
|
||||
|
||||
V = reshape(IPvolume,[nCell])
|
||||
neighborhood = reshape(IPneighborhood,[3,nIPneighbors,nCell])
|
||||
area = reshape(IParea,[nIPneighbors,nCell])
|
||||
areaNormal = reshape(IPareaNormal,[3,nIPneighbors,nCell])
|
||||
coords = reshape(discretization_IPcoords,[3,nCell])
|
||||
|
||||
V = reshape(IPvolume,[product(shape(IPvolume))])
|
||||
do ce = 1, size(material_homogenizationEntry,1)
|
||||
do co = 1, homogenization_maxNconstituents
|
||||
if (material_phaseID(co,ce) == ph) geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce)
|
||||
if (material_phaseID(co,ce) == ph) then
|
||||
geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce)
|
||||
geom(ph)%IPneighborhood(:,:,material_phaseEntry(co,ce)) = neighborhood(:,:,ce)
|
||||
geom(ph)%IParea(:,material_phaseEntry(co,ce)) = area(:,ce)
|
||||
geom(ph)%IPareaNormal(:,:,material_phaseEntry(co,ce)) = areaNormal(:,:,ce)
|
||||
geom(ph)%IPcoordinates(:,material_phaseEntry(co,ce)) = coords(:,ce)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
||||
|
|
|
|||
|
|
@ -96,17 +96,24 @@ module subroutine thermal_init(phases)
|
|||
|
||||
do ph = 1, phases%length
|
||||
Nmembers = count(material_phaseID == ph)
|
||||
allocate(current(ph)%T(Nmembers),source=300.0_pReal)
|
||||
allocate(current(ph)%T(Nmembers),source=T_ROOM)
|
||||
allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
|
||||
phase => phases%get(ph)
|
||||
thermal => phase%get('thermal',defaultVal=emptyDict)
|
||||
param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal) ! ToDo: make mandatory?
|
||||
param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal) ! ToDo: make mandatory?
|
||||
param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal) ! ToDo: depends on symmtery
|
||||
param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
|
||||
|
||||
sources => thermal%get('source',defaultVal=emptyList)
|
||||
thermal_Nsources(ph) = sources%length
|
||||
! ToDo: temperature dependency of K and C_p
|
||||
if (thermal%length > 0) then
|
||||
param(ph)%C_p = thermal%get_asFloat('C_p')
|
||||
param(ph)%K(1,1) = thermal%get_asFloat('K_11')
|
||||
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33')
|
||||
param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
|
||||
|
||||
sources => thermal%get('source',defaultVal=emptyList)
|
||||
thermal_Nsources(ph) = sources%length
|
||||
else
|
||||
thermal_Nsources(ph) = 0
|
||||
end if
|
||||
|
||||
allocate(thermalstate(ph)%p(thermal_Nsources(ph)))
|
||||
|
||||
enddo
|
||||
|
|
|
|||
Loading…
Reference in New Issue