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fixed symmetry handling 

- ort not tested, no examples, no documentation => removed
- aP is the opposite of isotropic => removed

isostropic materials can be easily specified as cI or cF, using C_44 =
1/2 * (C_11 - C_12). Acceptable extra effort for special use case

orthorhombic can be easily implemented if needed, but needs test,
documentation, and examples
This commit is contained in:
Martin Diehl 2021-05-24 14:17:04 +02:00
parent ab070a3c13
commit 40698740aa
23 changed files with 41 additions and 109 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 37b19666872a67acdc3c70c270335fd21f11986e
Subproject commit 14e754308e81545a231220f9d993fb4571729ced

2
examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
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@ -1,7 +1,7 @@
TWIP_Steel_FeMnC:
lattice: cF
mechanical:
elastic: {type: hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
elastic: {type: Hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
plastic:
type: dislotwin
output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]

2
examples/config/Phase_Dislotwin_Tungsten.yaml
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@ -1,7 +1,7 @@
Tungsten:
lattice: cI
mechanical:
elastic: {type: hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
elastic: {type: Hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
plastic:
type: dislotwin
D: 2.0e-5 # Average grain size / m

16
examples/config/Phase_Isotropic_AluminumIsotropic.yaml
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@ -1,16 +0,0 @@
# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
Aluminum:
lattice: aP
mechanical:
output: [F, P, F_e, F_p, L_p]
elastic: {type: hooke, C_11: 110.9e9, C_12: 58.34e9}
plastic:
type: isotropic
output: [xi]
xi_0: 31e6
xi_inf: 63e6
dot_gamma_0: 0.001
n: 20
M: 3
h_0: 75e6
a: 2.25

4
examples/config/Phase_Isotropic_FreeSurface.yaml
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@ -1,8 +1,8 @@
FreeSurface:
lattice: aP
lattice: cI
mechanical:
output: [F, P, F_e, F_p, L_p]
elastic: {type: hooke, C_11: 1e8, C_12: 1e6}
elastic: {type: Hooke, C_11: 1e8, C_12: 1e6, C_44: 4.95e7}
plastic:
type: isotropic
output: [xi]

2
examples/config/Phase_Phenopowerlaw_Aluminum.yaml
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@ -2,7 +2,7 @@ Aluminum:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25

2
examples/config/Phase_Phenopowerlaw_BCC-Ferrite.yaml
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@ -4,7 +4,7 @@
Ferrite:
lattice: cI
mechanical:
elastic: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
elastic: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: Hooke}
plastic:
N_sl: [12, 12]
a_sl: 2.0

2
examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml
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@ -4,7 +4,7 @@
Martensite:
lattice: cI
mechanical:
elastic: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
elastic: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: Hooke}
plastic:
N_sl: [12, 12]
a_sl: 2.0

2
examples/config/Phase_Phenopowerlaw_Magnesium.yaml
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@ -4,7 +4,7 @@ Magnesium:
c/a: 1.62350
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: hooke}
elastic: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: Hooke}
plastic:
N_sl: [3, 3, 0, 6, 0, 6]
N_tw: [6, 0, 0, 6]

2
examples/config/Phase_Phenopowerlaw_cpTi.yaml
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@ -6,7 +6,7 @@ cpTi:
c/a: 1.587
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: hooke}
elastic: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: Hooke}
plastic:
N_sl: [3, 3, 0, 6, 12]
a_sl: 2.0

2
examples/config/phase/thermal/Al.yaml
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@ -1,5 +1,5 @@
references:
- www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
- www.engineeringtoolbox.com/specific-heat-metals-d_152.html
c_p: 910.0
C_p: 910.0
K_11: 236.0

2
examples/config/phase/thermal/Au.yaml
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@ -1,4 +1,4 @@
references:
- de.wikipedia.org/wiki/Gold
c_p: 128.0
C_p: 128.0
K_11: 320.0

2
examples/config/phase/thermal/Cu.yaml
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@ -1,4 +1,4 @@
references:
- www.mit.edu/~6.777/matprops/copper.htm
c_p: 385.0
C_p: 385.0
K_11: 401.0

2
examples/config/phase/thermal/Steel-0.5C.yaml
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@ -1,5 +1,5 @@
references:
- www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
- www.engineeringtoolbox.com/specific-heat-metals-d_152.html
c_p: 490.0
C_p: 490.0
K_11: 54.0

2
examples/config/phase/thermal/W.yaml
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@ -1,4 +1,4 @@
references:
- www.mit.edu/~6.777/matprops/tungsten.htm
c_p: 132.51
C_p: 132.51
K_11: 178.0

2
examples/config/phase/thermal/adiabatic.yaml
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@ -1,4 +1,4 @@
c_p: 1
C_p: 1
K_11: 0
K_22: 0
K_33: 0

2
examples/config/phase/thermal/fast-convection.yaml
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@ -1,4 +1,4 @@
c_p: 1
C_p: 1
K_11: 1e30
K_22: 1e30
K_33: 1e30

4
python/tests/reference/ConfigMaterial/material.yaml vendored
View File

@ -36,9 +36,9 @@ phase:
lattice: cF
mechanics:
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
Steel:
lattice: cI
mechanics:
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: Hooke}

4
python/tests/reference/Result/12grains6x7x8.material.yaml vendored
View File

@ -9,7 +9,7 @@ phase:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25
@ -26,7 +26,7 @@ phase:
lattice: cI
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25

6
python/tests/reference/Result/4grains2x4x3.material.yaml vendored
View File

@ -641,7 +641,7 @@ phase:
lattice: cF
mechanical:
output: [F, F_e, F_p, L_p]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25
@ -658,7 +658,7 @@ phase:
lattice: cI
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25
@ -675,4 +675,4 @@ phase:
lattice: cI
mechanical:
output: [F]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}

2
python/tests/reference/Result/6grains6x7x8_single_phase.material.yaml vendored
View File

@ -9,7 +9,7 @@ phase:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25

76
src/lattice.f90
View File

@ -296,7 +296,6 @@ module lattice
integer, parameter :: &
BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct
real(pReal), dimension(3+3,BCT_NSLIP), parameter :: &
BCT_SYSTEMSLIP = reshape(real([&
! {100)<001] systems
@ -366,30 +365,13 @@ module lattice
1, 1, 1, 1,-2, 1 &
],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
!--------------------------------------------------------------------------------------------------
! orthorhombic primitive (oP)
integer, dimension(*), parameter :: &
ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for orthorhombic primitive
integer, parameter :: &
ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for orthorhombic primitive
real(pReal), dimension(3+3,ORT_NCLEAVAGE), parameter :: &
ORT_SYSTEMCLEAVAGE = reshape(real([&
0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 &
],pReal),shape(ORT_SYSTEMCLEAVAGE)) !< orthorhombic primitive cleavage systems
enum, bind(c); enumerator :: &
lattice_UNDEFINED_ID, &
lattice_ISO_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_BCT_ID, &
lattice_HEX_ID, &
lattice_ORT_ID
lattice_BCT_ID
end enum
! SHOULD NOT BE PART OF LATTICE BEGIN
@ -414,12 +396,10 @@ module lattice
public :: &
lattice_init, &
lattice_ISO_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_BCT_ID, &
lattice_HEX_ID, &
lattice_ORT_ID, &
lattice_BCT_ID, &
lattice_equivalent_nu, &
lattice_equivalent_mu, &
lattice_applyLatticeSymmetry33, &
@ -479,12 +459,12 @@ subroutine lattice_init
elasticity => mech%get('elastic')
lattice_C66(1,1,ph) = elasticity%get_asFloat('C_11')
lattice_C66(1,2,ph) = elasticity%get_asFloat('C_12')
lattice_C66(4,4,ph) = elasticity%get_asFloat('C_44')
lattice_C66(1,3,ph) = elasticity%get_asFloat('C_13',defaultVal=0.0_pReal)
lattice_C66(2,2,ph) = elasticity%get_asFloat('C_22',defaultVal=0.0_pReal)
lattice_C66(2,3,ph) = elasticity%get_asFloat('C_23',defaultVal=0.0_pReal)
lattice_C66(3,3,ph) = elasticity%get_asFloat('C_33',defaultVal=0.0_pReal)
lattice_C66(4,4,ph) = elasticity%get_asFloat('C_44',defaultVal=0.0_pReal)
lattice_C66(5,5,ph) = elasticity%get_asFloat('C_55',defaultVal=0.0_pReal)
lattice_C66(6,6,ph) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal)
@ -497,10 +477,6 @@ subroutine lattice_init
lattice_structure(ph) = lattice_HEX_ID
case('tI')
lattice_structure(ph) = lattice_BCT_ID
case('oP')
lattice_structure(ph) = lattice_ORT_ID
case('aP')
lattice_structure(ph) = lattice_ISO_ID
case default
call IO_error(130,ext_msg='lattice_init: '//phase%get_asString('lattice'))
end select
@ -1565,9 +1541,6 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
integer :: i
select case(structure)
case('oP')
NcleavageMax = ORT_NCLEAVAGESYSTEM
cleavageSystems = ORT_SYSTEMCLEAVAGE
case('cF')
NcleavageMax = FCC_NCLEAVAGESYSTEM
cleavageSystems = FCC_SYSTEMCLEAVAGE
@ -1705,15 +1678,15 @@ function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
T_sym = 0.0_pReal
select case(structure)
case('aP','cF','cI')
case('cF','cI')
do k=1,3
T_sym(k,k) = T(1,1)
enddo
case('hP')
case('hP') ! MD TODO: I think that 'tI' has the same symmetry as 'hP' for 2nd order tensors
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
T_sym(3,3) = T(3,3)
case('oP','tI')
case('tI')
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(2,2)
T_sym(3,3) = T(3,3)
@ -1740,21 +1713,13 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym = 0.0_pReal
select case(structure)
case ('aP')
do k=1,3
do j=1,3
C66_sym(k,j) = C66(1,2)
enddo
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
enddo
case ('cF','cI')
do k=1,3
do j=1,3
C66_sym(k,j) = C66(1,2)
enddo
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = C66(4,4)
C66_sym(k+3,k+3) = C66(4,4) ! isotropic C_44 = .5*(C_11-C_12)
enddo
case ('hP')
C66_sym(1,1) = C66(1,1)
@ -1769,19 +1734,6 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(4,4)
C66_sym(6,6) = 0.5_pReal*(C66(1,1)-C66(1,2))
case ('oP')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(2,2)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(2,3)
C66_sym(3,2) = C66(2,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(5,5)
C66_sym(6,6) = C66(6,6)
case ('tI')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
@ -2012,7 +1964,7 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
select case(structure)
case ('cF','cI','aP','oP','tI')
case ('cF','cI','tI')
direction = system(1:3,p)
normal = system(4:6,p)
@ -2247,7 +2199,6 @@ function lattice_equivalent_nu(C,assumption) result(nu)
/ (S(1,1)+S(2,2)+S(3,3) +2.0_pReal*(S(1,2)+S(2,3)+S(1,3)))
else
error stop 'invalid assumption'
K = 0.0_pReal
endif
mu = lattice_equivalent_mu(C,assumption)
@ -2280,7 +2231,6 @@ function lattice_equivalent_mu(C,assumption) result(mu)
/ (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6)))
else
error stop 'invalid assumption'
mu = 0.0_pReal
endif
end function lattice_equivalent_mu
@ -2298,6 +2248,7 @@ subroutine selfTest
real(pReal), dimension(2) :: r
real(pReal) :: lambda
call random_number(r)
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
@ -2305,10 +2256,11 @@ subroutine selfTest
if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
call random_number(C)
C(1,1) = C(1,1) + 1.0_pReal
C = applyLatticeSymmetryC66(C,'aP')
if(dNeq(C(6,6),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(6,6),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
C(1,1) = C(1,1) + C(1,2) + 0.1_pReal
C(4,4) = 0.5_pReal * (C(1,1) - C(1,2))
C = applyLatticeSymmetryC66(C,'cI')
if(dNeq(C(4,4),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(4,4),lattice_equivalent_mu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
lambda = C(1,2)
if(dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'voigt')), &

8
src/phase_mechanical.f90
View File

@ -947,18 +947,14 @@ subroutine crystallite_results(group,ph)
'second Piola-Kirchhoff stress','Pa')
case('O')
select case(lattice_structure(ph))
case(lattice_ISO_ID)
structureLabel = 'aP'
case(lattice_FCC_ID)
structureLabel = 'cF'
case(lattice_BCC_ID)
structureLabel = 'cI'
case(lattice_BCT_ID)
structureLabel = 'tI'
case(lattice_HEX_ID)
structureLabel = 'hP'
case(lattice_ORT_ID)
structureLabel = 'oP'
case(lattice_BCT_ID)
structureLabel = 'tI'
end select
selected_rotations = select_rotations(crystallite_orientation,ph)
call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&