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Merge branch 'more-material-examples' into 'development' 

added and curated example material.yaml files

See merge request damask/DAMASK!521
This commit is contained in:
Philip Eisenlohr 2022-02-14 05:06:54 +00:00
parent e210a9873d bba105c2a8
commit 1ecbeb6924
64 changed files with 453 additions and 104 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba
Subproject commit 0d639a9ba41db279b0d2825c8e8eddf0ccd91326

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examples/config/phase/AISI304.yaml
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@ -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

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examples/config/phase/Ag.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Silver
lattice: cF
rho: 10490.0

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examples/config/phase/Al.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Aluminium
lattice: cF
rho: 2700.0

1
examples/config/phase/Au.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Gold
lattice: cF
rho: 19300.0

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examples/config/phase/Cu.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Copper
lattice: cF
rho: 8960.0

1
examples/config/phase/Fe.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Iron
lattice: cI
rho: 7874.0

1
examples/config/phase/Mg.yaml
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@ -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

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examples/config/phase/Ni.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Nickel
lattice: cF
rho: 8908.0

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examples/config/phase/Sn-beta.yaml Normal file
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@ -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

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examples/config/phase/Ti.yaml
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@ -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

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examples/config/phase/W.yaml
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@ -1,4 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Tungsten
lattice: cI
rho: 19300.0

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examples/config/phase/bct.yaml Normal file
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@ -0,0 +1,2 @@
lattice: tI
c/a: 0.55

6
examples/config/phase/damage/anisobrittle_cubic.yaml
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@ -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

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examples/config/phase/damage/isobrittle_generic.yaml
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@ -1,7 +1,7 @@
type: isobrittle
W_crit: 1400000.0
output: [f_phi]
W_crit: 1400000.0
D_11: 1.0
mu: 0.001

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examples/config/phase/hcp.yaml Normal file
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@ -0,0 +1,2 @@
lattice: hP
c/a: 1.6333

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examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml Normal file
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml
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@ -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

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examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml
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@ -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

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examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml
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@ -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

5
examples/config/phase/mechanical/elastic/Hooke_Ag.yaml
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@ -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

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examples/config/phase/mechanical/elastic/Hooke_Al.yaml
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@ -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

2
examples/config/phase/mechanical/elastic/Hooke_Au.yaml
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@ -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

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examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
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@ -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

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examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
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@ -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

35
examples/config/phase/mechanical/elastic/Hooke_Mg.yaml
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@ -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

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examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
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@ -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

2
examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml
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@ -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

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examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml Normal file
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@ -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

2
examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml
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@ -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

39
examples/config/phase/mechanical/elastic/Hooke_Ti.yaml
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@ -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

24
examples/config/phase/mechanical/elastic/Hooke_W.yaml
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@ -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

2
examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml
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@ -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

4
examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
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@ -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

4
examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
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@ -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

3
examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml
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@ -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

11
examples/config/phase/mechanical/plastic/nonlocal_Al.yaml
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@ -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]

11
examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml
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@ -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]

4
examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml
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@ -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

4
examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml
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@ -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

4
examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml
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@ -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

4
examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml
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@ -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
examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
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@ -1,4 +1,5 @@
type: phenopowerlaw
references:
- F. Wang et al.,
Acta Materialia 80:77-93, 2014,

33
examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml Normal file
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@ -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

3
examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
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@ -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

1
examples/config/phase/thermal/AISI304.yaml
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@ -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

13
examples/config/phase/thermal/Al.yaml
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@ -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
examples/config/phase/thermal/Au.yaml
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@ -1,4 +1,5 @@
references:
- https://de.wikipedia.org/wiki/Gold
C_p: 128.0
K_11: 320.0

12
examples/config/phase/thermal/Cu.yaml
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@ -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

14
examples/config/phase/thermal/Fe.yaml Normal file
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@ -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

14
examples/config/phase/thermal/Ni.yaml Normal file
View File

@ -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

18
examples/config/phase/thermal/Sn-beta.yaml Normal file
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@ -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

12
examples/config/phase/thermal/W.yaml
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@ -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
examples/config/phase/thermal/source/dissipation_generic.yaml
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@ -1,2 +1,3 @@
type: dissipation
kappa: .9

1
examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml
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@ -1,3 +1,4 @@
type: externalheat
f_T: [1, 1, 0, 0]
t_n: [0, 500, 500.001, 1000]

1
examples/config/phase/thermal/steel-0.5C.yaml
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@ -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

2
src/phase_mechanical_elastic.f90
View File

@ -48,7 +48,7 @@ module subroutine elastic_init(phases)
prm%C_11 = polynomial(elastic%asDict(),'C_11','T')
prm%C_12 = polynomial(elastic%asDict(),'C_12','T')
prm%C_44 = polynomial(elastic%asDict(),'C_44','T')
if (any(phase_lattice(ph) == ['hP','tI'])) then
prm%C_13 = polynomial(elastic%asDict(),'C_13','T')
prm%C_33 = polynomial(elastic%asDict(),'C_33','T')

21
src/phase_thermal.f90
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@ -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