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Merge remote-tracking branch 'origin/development' into homogenization-respect-fraction

This commit is contained in:
Martin Diehl 2022-02-14 09:19:49 +01:00
parent 28eda64893 1ecbeb6924
commit ebcf0fa625
92 changed files with 717 additions and 312 deletions
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18
.gitlab-ci.yml
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@ -36,21 +36,21 @@ variables:
# Names of module files to load # Names of module files to load
# =============================================================================================== # ===============================================================================================
# ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
COMPILER_GNU: "Compiler/GNU/10" COMPILER_GNU: "Compiler/GNU/10"
COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1" COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1"
COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1" COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1"
# ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.1" MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.2"
MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0" MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0"
MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0" MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0"
# ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PETSC_GNU: "Libraries/PETSc/3.16.1/GNU-10-OpenMPI-4.1.1" PETSC_GNU: "Libraries/PETSc/3.16.4/GNU-10-OpenMPI-4.1.2"
PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0" PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
PETSC_INTEL: "Libraries/PETSc/3.16.3/Intel-2022.0.1-IntelMPI-2021.5.0" PETSC_INTEL: "Libraries/PETSc/3.16.4/Intel-2022.0.1-IntelMPI-2021.5.0"
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC: "FEM/MSC/2021.3.1" MSC: "FEM/MSC/2021.3.1"
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020" IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
HDF5Marc: "HDF5/1.12.1/Intel-19.1.2" HDF5Marc: "HDF5/1.12.1/Intel-19.1.2"
################################################################################################### ###################################################################################################

2
CMakeLists.txt
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@ -42,7 +42,7 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
if(CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") if(CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG") set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
set(PARALLEL "OFF") set(PARALLEL "OFF")
set(OPTI "OFF") set(OPTI "DEBUG")
elseif(CMAKE_BUILD_TYPE STREQUAL "RELEASE") elseif(CMAKE_BUILD_TYPE STREQUAL "RELEASE")
set(PARALLEL "ON") set(PARALLEL "ON")
set(OPTI "DEFENSIVE") set(OPTI "DEFENSIVE")

2
PRIVATE

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

17
cmake/Compiler-GNU.cmake
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@ -9,26 +9,24 @@ if (OPENMP)
set (OPENMP_FLAGS "-fopenmp") set (OPENMP_FLAGS "-fopenmp")
endif () endif ()
if (OPTIMIZATION STREQUAL "OFF") if (OPTIMIZATION STREQUAL "DEBUG")
set (OPTIMIZATION_FLAGS "-Og")
elseif (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0") set (OPTIMIZATION_FLAGS "-O0")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE") elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2 -mtune=generic -flto") set (OPTIMIZATION_FLAGS "-O2 -mtune=native")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE") elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3 -march=native -mtune=native -ffast-math -funroll-loops -ftree-vectorize -flto") set (OPTIMIZATION_FLAGS "-O3 -march=native -funroll-loops -ftree-vectorize -flto")
endif () endif ()
set (STANDARD_CHECK "-std=f2018 -pedantic-errors" ) set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
set (LINKER_FLAGS "${LINKER_FLAGS} -Wl")
# options parsed directly to the linker
set (LINKER_FLAGS "${LINKER_FLAGS},-undefined,dynamic_lookup" )
# ensure to link against dynamic libraries
#------------------------------------------------------------------------------------------------ #------------------------------------------------------------------------------------------------
# Fine tuning compilation options # Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp")
# preprocessor # preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIC -fPIE") set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
# position independent code # position independent code
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132") set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
@ -123,6 +121,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g") set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Generate symbolic debugging information in the object file # Generate symbolic debugging information in the object file
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Og")
# Optimize debugging experience
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fbacktrace") set (DEBUG_FLAGS "${DEBUG_FLAGS} -fbacktrace")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core") set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all") set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")

7
cmake/Compiler-Intel.cmake
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@ -9,12 +9,12 @@ if (OPENMP)
set (OPENMP_FLAGS "-qopenmp -parallel") set (OPENMP_FLAGS "-qopenmp -parallel")
endif () endif ()
if (OPTIMIZATION STREQUAL "OFF") if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
set (OPTIMIZATION_FLAGS "-O0 -no-ip") set (OPTIMIZATION_FLAGS "-O0 -no-ip")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE") elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2") set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE") elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-ipo -O3 -no-prec-div -fp-model fast=2 -xHost") set (OPTIMIZATION_FLAGS "-ipo -O3 -fp-model fast=2 -xHost")
# -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost" # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
endif () endif ()
@ -110,6 +110,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
# generate debug information for parameters # generate debug information for parameters
# Disabled due to ICE when compiling phase_damage.f90 (not understandable, there is no parameter in there) # Disabled due to ICE when compiling phase_damage.f90 (not understandable, there is no parameter in there)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
# generate complete debugging information
# Additional options # Additional options
# -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits # -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
# -check: Checks at runtime, where # -check: Checks at runtime, where

5
cmake/Compiler-IntelLLVM.cmake
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@ -9,7 +9,7 @@ if (OPENMP)
set (OPENMP_FLAGS "-qopenmp") set (OPENMP_FLAGS "-qopenmp")
endif () endif ()
if (OPTIMIZATION STREQUAL "OFF") if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
set (OPTIMIZATION_FLAGS "-O0") set (OPTIMIZATION_FLAGS "-O0")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE") elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2") set (OPTIMIZATION_FLAGS "-O2")
@ -109,6 +109,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all") set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
# generate debug information for parameters # generate debug information for parameters
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
# generate complete debugging information
# Additional options # Additional options
# -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits # -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
# -check: Checks at runtime, where # -check: Checks at runtime, where

5
examples/config/phase/AISI304.yaml
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@ -1,6 +1,7 @@
references: references:
- H.M. Ledbetter - H.M. Ledbetter,
physica status solidi (a) 85(1):89-96, 1984 physica status solidi (a) 85(1):89-96, 1984,
https://doi.org/10.1002/pssa.2210850111 https://doi.org/10.1002/pssa.2210850111
lattice: cF lattice: cF
rho: 7937.0 rho: 7937.0

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

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

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

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

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

1
examples/config/phase/Mg.yaml
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@ -2,6 +2,7 @@ references:
- D. Tromans, - D. Tromans,
International Journal of Recent Research and Applied Studies 6(4):462-483, 2011, International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
lattice: hP lattice: hP
c/a: 1.62350 c/a: 1.62350
rho: 1740.0 rho: 1740.0

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

9
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

1
examples/config/phase/Ti.yaml
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@ -1,6 +1,7 @@
references: references:
- https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221 - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
- https://en.wikipedia.org/wiki/Titanium - https://en.wikipedia.org/wiki/Titanium
lattice: hP lattice: hP
c/a: 1.587 c/a: 1.587
rho: 4506.0 rho: 4506.0

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

2
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 type: anisobrittle
output: [f_phi]
N_cl: [3] N_cl: [3]
g_crit: [0.5e+7] g_crit: [0.5e+7]
s_crit: [0.006666] s_crit: [0.006666]
dot_o: 1.e-3 dot_o: 1.e-3
q: 20 q: 20
output: [f_phi]
D_11: 1.0 D_11: 1.0
mu: 0.001 mu: 0.001

2
examples/config/phase/damage/isobrittle_generic.yaml
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@ -1,7 +1,7 @@
type: isobrittle type: isobrittle
W_crit: 1400000.0
output: [f_phi] output: [f_phi]
W_crit: 1400000.0
D_11: 1.0 D_11: 1.0
mu: 0.001 mu: 0.001

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

16
examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml
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@ -1,7 +1,13 @@
type: thermalexpansion type: thermalexpansion
references: references:
- R.H. Bogaard et al. - R.H. Bogaard et al.,
Thermochimica Acta 218:373-393, 1993 Thermochimica Acta 218:373-393, 1993,
https://doi.org/10.1016/0040-6031(93)80437-F https://doi.org/10.1016/0040-6031(93)80437-F,
A_11: 15.0e-6 fit to Fig. 6 (T_min=100K, T_max=1400K)
T_ref: 300.0
A_11: 2.068e-08
A_11,T: 1.579e-09
A_11,T^2: 3.449e-13
T_ref: 293.15

6
examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml
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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 23.1e-6 A_11: 23.1e-6
T_ref: 293.15

6
examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml
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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 14.e-6 A_11: 14.e-6
T_ref: 293.15

5
examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml
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@ -1,8 +1,11 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg, - 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: 12.70371e-6
A_11,T: 7.54e-9 A_11,T: 7.54e-9
A_11,T^2: -1.0e-11 A_11,T^2: -1.0e-11
T_ref: 273.0 T_ref: 273.0

6
examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml
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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 17.e-6 A_11: 17.e-6
T_ref: 293.15

6
examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml
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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 11.8e-6 A_11: 11.8e-6
T_ref: 293.15

17
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

6
examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml
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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 4.5e-6 A_11: 4.5e-6
T_ref: 293.15

7
examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml
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@ -1,7 +1,10 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg - 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: 11.365e-6 A_11: 11.365e-6
A_11,T: 5.0e-9 A_11,T: 5.0e-9
T_ref: 273.0 T_ref: 273.0

6
examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml
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@ -1,8 +1,10 @@
type: Hooke type: Hooke
references: references:
- H.M. Ledbetter - H.M. Ledbetter,
physica status solidi (a) 85(1):89-96, 1984 physica status solidi (a) 85(1):89-96, 1984,
https://doi.org/10.1002/pssa.2210850111 https://doi.org/10.1002/pssa.2210850111
C_11: 204.6e+9 C_11: 204.6e+9
C_12: 137.7e+9 C_12: 137.7e+9
C_44: 126.2e+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 type: Hooke
references: references:
- J.R. Neighbours and G.A. Alers, - J.R. Neighbours and G.A. Alers,
Physical Review 111:707-712, 1958, Physical Review 111:707-712, 1958,
@ -7,8 +8,6 @@ references:
Journal of Applied Physics 37:3567-3572, 1966, Journal of Applied Physics 37:3567-3572, 1966,
https://doi.org/10.1063/1.1708903 https://doi.org/10.1063/1.1708903
T_ref: 300
C_11: 122.9e+9 C_11: 122.9e+9
C_11,T: -313.5e+5 C_11,T: -313.5e+5
C_11,T^2: -107.3e+2 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: 42.63e+9
C_44,T: -180.5e+5 C_44,T: -180.5e+5
C_44,T^2: -353.8e+1 C_44,T^2: -353.8e+1
T_ref: 300

27
examples/config/phase/mechanical/elastic/Hooke_Al.yaml
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@ -1,22 +1,25 @@
type: Hooke type: Hooke
references: references:
- G.N. Kamm and G.A. Alers, - G.N. Kamm and G.A. Alers,
Journal of Applied Physics 35:327-330, 1964, 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, - D. Gerlich and E.S. Fisher,
Journal of Physics and Chemistry of Solids 30:1197-1205, 1969 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_12: 60.55e+9
C_11,T: -359.3e+5 C_12,T: -8.307e+6
C_11,T^2: -152.7e+2 C_12,T^2: -4.353e+3
C_12: 57.83e+9 C_44: 28.37e+9
C_12,T: -781.6e+4 C_44,T: -1.418e+7
C_12,T^2: -551.3e+1 C_44,T^2: -3.253e+3
C_44: 24.31e+9 T_ref: 293.15
C_44,T: -142.9e+5
C_44,T^2: -404.6e+1

2
examples/config/phase/mechanical/elastic/Hooke_Au.yaml
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@ -1,9 +1,11 @@
type: Hooke type: Hooke
references: references:
- J.P. Hirth and J. Lothe, - J.P. Hirth and J. Lothe,
Theory of Dislocations, 1982, Theory of Dislocations, 1982,
John Wiley & Sons, John Wiley & Sons,
page 837 page 837
C_11: 186.e+9 C_11: 186.e+9
C_12: 157.e+9 C_12: 157.e+9
C_44: 42.e+9 C_44: 42.e+9

24
examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
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@ -1,7 +1,21 @@
type: Hooke type: Hooke
references: references:
- https://www.mit.edu/~6.777/matprops/copper.htm, - W.C. Overton, Jr. and J. Gaffney,
fixed typo Physical Review 98(4):969-977, 1955,
C_11: 168.3e+9 https://doi.org/10.1103/PhysRev.98.969,
C_12: 122.1e+9 fit to Tab. I (T_min=100K, T_max=300K)
C_44: 75.7e+9
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

22
examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
View File

@ -1,19 +1,21 @@
type: Hooke type: Hooke
references: references:
- D.J. Dever, - D.J. Dever,
Journal of Applied Physics 43(8):3293-3301, 1972, Journal of Applied Physics 43(8):3293-3301, 1972,
https://doi.org/10.1063/1.1661710 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_12: 135.9e+9
C_11,T: -47.6e+6 C_12,T: -1.695e+7
C_11,T^2: -54.4e+3 C_12,T^2: 1.555e+3
C_12: 135.8e+9 C_44: 117.0e+9
C_12,T: -12.9e+6 C_44,T: -2.047e+7
C_12,T^2: -7.3e+3 C_44,T^2: -2.814e+2
C_44: 116.8e+9 T_ref: 293.15
C_44,T: -19.4e+6
C_44,T^2: -2.5e+3

35
examples/config/phase/mechanical/elastic/Hooke_Mg.yaml
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@ -1,10 +1,29 @@
type: Hooke type: Hooke
references: references:
- D. Tromans, - L.J. Slutsky and C.W. Garland,
International Journal of Recent Research and Applied Studies 6(4):462-483, 2011, Physical Review 107(4):972-976, 1957,
https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf https://doi.org/10.1103/PhysRev.107.972,
C_11: 59.3e+9 fit to Tab. I (T_min=100K, T_max=300K)
C_33: 61.5e+9
C_44: 16.4e+9 C_11: 59.50e+9
C_12: 25.7e+9 C_11,T: -1.930e+7
C_13: 21.4e+9 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

26
examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
View File

@ -1,9 +1,21 @@
type: Hooke type: Hooke
references: references:
- J.P. Hirth and J. Lothe, - G.A. Alers,
Theory of Dislocations, 1982, Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960,
John Wiley & Sons, https://doi.org/10.1016/0022-3697(60)90125-6,
page 837 fit to Tab. 2 (T_min=100K, T_max=700K)
C_11: 246.5e+9
C_12: 147.3e+9 C_11: 251.0e+9
C_44: 124.7e+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
View File

@ -1,8 +1,10 @@
type: Hooke type: Hooke
references: references:
- S.A. Kim and W.L. Johnson, - S.A. Kim and W.L. Johnson,
Materials Science & Engineering A 452-453:633-639, 2007, Materials Science & Engineering A 452-453:633-639, 2007,
https://doi.org/10.1016/j.msea.2006.11.147 https://doi.org/10.1016/j.msea.2006.11.147
C_11: 268.1e+9 C_11: 268.1e+9
C_12: 111.2e+9 C_12: 111.2e+9
C_44: 79.06e+9 C_44: 79.06e+9

32
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 type: Hooke
references: references:
- D. Music et al., - D. Music et al.,
Applied Physics Letters 99(19):191904, 2007, Applied Physics Letters 99(19):191904, 2007,
@ -6,6 +7,7 @@ references:
- S.L. Wong et al., - S.L. Wong et al.,
Acta Materialia 118:140-151, 2016, Acta Materialia 118:140-151, 2016,
https://doi.org/10.1016/j.actamat.2016.07.032 https://doi.org/10.1016/j.actamat.2016.07.032
C_11: 175.0e+9 C_11: 175.0e+9
C_12: 115.0e+9 C_12: 115.0e+9
C_44: 135.0e+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 type: Hooke
references: references:
- L. Wang et al., - E.S. Fisher and C.J. Renken,
Acta Materialia 132:598-610, 2017, Physical Review 135(2A):A482-A494, 1964,
https://doi.org/10.1016/j.actamat.2017.05.015 https://doi.org/10.1103/PhysRev.135.A482,
C_11: 162.4e+9 fit to Tab. IV (T_min=150K, T_max=250K)
C_33: 181.6e+9 - H. Ogi et al.,
C_44: 47.2e+9 Acta Materialia 52(7):2075-2080, 2004,
C_12: 92.e+9 https://doi.org/10.1016/j.actamat.2004.01.002,
C_13: 69.e+9 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 type: Hooke
references: references:
- D. Cereceda et al., - F.H. Featherston and J.R. Nieghbours,
International Journal of Plasticity 78:242-265, 2016, Physical Review 130(4):1324-1333,
https://doi.org/10.1016/j.ijplas.2015.09.002 https://doi.org/10.1103/PhysRev.130.1324,
C_11: 523.e+9 fit to Tab. III (T_min=100K, T_max=300K)
C_12: 202.e+9
C_44: 161.e+9 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 type: Hooke
references: references:
- T. Maiti and P. Eisenlohr, - T. Maiti and P. Eisenlohr,
Scripta Materialia 145:37-40, 2018, Scripta Materialia 145:37-40, 2018,
https://doi.org/10.1016/j.scriptamat.2017.09.047 https://doi.org/10.1016/j.scriptamat.2017.09.047
C_11: 1.e+8 C_11: 1.e+8
C_12: 1.e+6 C_12: 1.e+6
C_44: 4.95e+7 C_44: 4.95e+7

4
examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
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@ -1,4 +1,5 @@
type: dislotungsten type: dislotungsten
references: references:
- D. Cereceda et al., - D. Cereceda et al.,
International Journal of Plasticity 78:242-265, 2016, International Journal of Plasticity 78:242-265, 2016,
@ -6,8 +7,11 @@ references:
- R. Gröger et al., - R. Gröger et al.,
Acta Materialia 56(19):5412-5425, 2008, Acta Materialia 56(19):5412-5425, 2008,
https://doi.org/10.1016/j.actamat.2008.07.037 https://doi.org/10.1016/j.actamat.2008.07.037
output: [Lambda_sl] output: [Lambda_sl]
N_sl: [12] N_sl: [12]
b_sl: [2.72e-10] b_sl: [2.72e-10]
rho_mob_0: [1.0e+9] # estimated from section 3.2 rho_mob_0: [1.0e+9] # estimated from section 3.2
rho_dip_0: [1.0] # not given 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 type: dislotwin
references: references:
- K. Sedighiani et al., - K. Sedighiani et al.,
International Journal of Plasticity 134:102779, 2020, International Journal of Plasticity 134:102779, 2020,
@ -6,8 +7,11 @@ references:
- K. Sedighiani et al., - K. Sedighiani et al.,
Mechanics of Materials, 164:104117, 2022, Mechanics of Materials, 164:104117, 2022,
https://doi.org/10.1016/j.mechmat.2021.104117 https://doi.org/10.1016/j.mechmat.2021.104117
output: [rho_dip, rho_mob] output: [rho_dip, rho_mob]
N_sl: [12, 12] N_sl: [12, 12]
b_sl: [2.49e-10, 2.49e-10] b_sl: [2.49e-10, 2.49e-10]
rho_mob_0: [2.81e12, 2.8e+12] rho_mob_0: [2.81e12, 2.8e+12]
rho_dip_0: [1.0, 1.0] # not given 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 type: isotropic
references: references:
- T. Maiti and P. Eisenlohr, - T. Maiti and P. Eisenlohr,
Scripta Materialia 145:37-40, 2018, Scripta Materialia 145:37-40, 2018,
https://doi.org/10.1016/j.scriptamat.2017.09.047 https://doi.org/10.1016/j.scriptamat.2017.09.047
output: [xi] output: [xi]
dot_gamma_0: 0.001 dot_gamma_0: 0.001
n: 20. n: 20.
xi_0: 0.3e+6 xi_0: 0.3e+6

11
examples/config/phase/mechanical/plastic/nonlocal_Al.yaml
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@ -1,10 +1,13 @@
type: nonlocal type: nonlocal
references: references:
C. Kords, - C. Kords,
On the role of dislocation transport in the constitutive description of crystal plasticity, On the role of dislocation transport in the constitutive description of crystal plasticity,
RWTH Aachen 2013, RWTH Aachen 2013,
http://publications.rwth-aachen.de/record/229993/files/4862.pdf 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] 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] N_sl: [12]
b_sl: [2.86e-10] b_sl: [2.86e-10]

11
examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml
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@ -1,10 +1,13 @@
type: nonlocal type: nonlocal
references: references:
C. Kords, - C. Kords,
On the role of dislocation transport in the constitutive description of crystal plasticity, On the role of dislocation transport in the constitutive description of crystal plasticity,
RWTH Aachen 2013, RWTH Aachen 2013,
http://publications.rwth-aachen.de/record/229993/files/4862.pdf 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] 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] N_sl: [12]
b_sl: [2.48e-10] b_sl: [2.48e-10]

4
examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml
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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- W.F. Hosford et al., - W.F. Hosford et al.,
Acta Metallurgica 8(3):187-199, 1960, Acta Metallurgica 8(3):187-199, 1960,
@ -7,8 +8,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:1121–1143, 1970, Metallurgical and Materials Transactions B 1:1121–1143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12] N_sl: [12]
n_sl: 20 n_sl: 20
a_sl: 3.1 a_sl: 3.1
h_0_sl-sl: 1.7e+8 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 type: phenopowerlaw
references: references:
- D. Ma et al., - D. Ma et al.,
Acta Materialia 103:796-808, 2016, Acta Materialia 103:796-808, 2016,
@ -9,8 +10,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:1121–1143, 1970, Metallurgical and Materials Transactions B 1:1121–1143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12] N_sl: [12]
n_sl: 83.3 n_sl: 83.3
a_sl: 1.0 a_sl: 1.0
h_0_sl-sl: 75.0e+6 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 type: phenopowerlaw
references: references:
- T Takeuchi, - T Takeuchi,
Transactions of the Japan Institute of Metals 16(10):629-640, 1975, Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
@ -7,8 +8,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:1121–1143, 1970, Metallurgical and Materials Transactions B 1:1121–1143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12] N_sl: [12]
n_sl: 20 n_sl: 20
a_sl: 1.0 a_sl: 1.0
h_0_sl-sl: 2.4e+8 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 type: phenopowerlaw
references: references:
- C.C. Tasan et al., - C.C. Tasan et al.,
Acta Materialia 81:386-400, 2014, Acta Materialia 81:386-400, 2014,
@ -6,8 +7,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:1121–1143, 1970, Metallurgical and Materials Transactions B 1:1121–1143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12, 12] N_sl: [12, 12]
n_sl: 20 n_sl: 20
a_sl: 2.25 a_sl: 2.25
h_0_sl-sl: 1.0e+9 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 type: phenopowerlaw
references: references:
- F. Wang et al., - F. Wang et al.,
Acta Materialia 80:77-93, 2014, 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 type: phenopowerlaw
references: references:
- C. Zambaldi et al., - C. Zambaldi et al.,
Journal of Materials Research 27(1):356-367, 2021, Journal of Materials Research 27(1):356-367, 2021,
@ -6,9 +7,11 @@ references:
- L. Wang et al., - L. Wang et al.,
Acta Materialia 132:598-610, 2017, Acta Materialia 132:598-610, 2017,
https://doi.org/10.1016/j.actamat.2017.05.015 https://doi.org/10.1016/j.actamat.2017.05.015
output: [gamma_sl] output: [gamma_sl]
N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr<c+a> N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr<c+a>
n_sl: 20 n_sl: 20
a_sl: 2.0 a_sl: 2.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001

1
examples/config/phase/thermal/AISI304.yaml
View File

@ -5,5 +5,6 @@ references:
- R.H. Bogaard et al. - R.H. Bogaard et al.
Thermochimica Acta 218:373-393, 1993 Thermochimica Acta 218:373-393, 1993
https://doi.org/10.1016/0040-6031(93)80437-F https://doi.org/10.1016/0040-6031(93)80437-F
C_p: 470.0 C_p: 470.0
K_11: 14.34 K_11: 14.34

13
examples/config/phase/thermal/Al.yaml
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@ -1,5 +1,14 @@
references: 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 - 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 C_p: 910.0
K_11: 236.0

1
examples/config/phase/thermal/Au.yaml
View File

@ -1,4 +1,5 @@
references: references:
- https://de.wikipedia.org/wiki/Gold - https://de.wikipedia.org/wiki/Gold
C_p: 128.0 C_p: 128.0
K_11: 320.0 K_11: 320.0

12
examples/config/phase/thermal/Cu.yaml
View File

@ -1,4 +1,14 @@
references: 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 - 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 C_p: 385.0
K_11: 401.0

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

@ -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
View File

@ -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
View File

@ -1,4 +1,14 @@
references: 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 - 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 C_p: 132.51
K_11: 178.0

1
examples/config/phase/thermal/source/dissipation_generic.yaml
View File

@ -1,2 +1,3 @@
type: dissipation type: dissipation
kappa: .9 kappa: .9

1
examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml
View File

@ -1,3 +1,4 @@
type: externalheat type: externalheat
f_T: [1, 1, 0, 0] f_T: [1, 1, 0, 0]
t_n: [0, 500, 500.001, 1000] t_n: [0, 500, 500.001, 1000]

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

@ -1,5 +1,6 @@
references: references:
- https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
C_p: 490.0 C_p: 490.0
K_11: 54.0 K_11: 54.0

2
python/damask/VERSION
View File

@ -1 +1 @@
v3.0.0-alpha5-556-g97f849c09 v3.0.0-alpha5-624-g26979da58

1
src/CPFEM.f90
View File

@ -90,7 +90,6 @@ subroutine CPFEM_initAll
call material_init(.false.) call material_init(.false.)
call phase_init call phase_init
call homogenization_init call homogenization_init
call crystallite_init
call CPFEM_init call CPFEM_init
call config_deallocate call config_deallocate

1
src/CPFEM2.f90
View File

@ -68,7 +68,6 @@ subroutine CPFEM_initAll
call material_init(restart=interface_restartInc>0) call material_init(restart=interface_restartInc>0)
call phase_init call phase_init
call homogenization_init call homogenization_init
call crystallite_init
call CPFEM_init call CPFEM_init
call config_deallocate call config_deallocate

35
src/HDF5_utilities.f90
View File

@ -10,7 +10,8 @@ module HDF5_utilities
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
use PETScSys use PETScSys
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY) #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
use MPI use MPI_f08
use MPI, only: MPI_INFO_NULL_F90 => MPI_INFO_NULL
#endif #endif
#endif #endif
@ -162,9 +163,9 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
character, intent(in), optional :: mode character, intent(in), optional :: mode
logical, intent(in), optional :: parallel logical, intent(in), optional :: parallel
character :: m character :: m
integer(HID_T) :: plist_id integer(HID_T) :: plist_id
integer :: hdferr integer :: hdferr
if (present(mode)) then if (present(mode)) then
@ -178,9 +179,15 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
#ifdef PETSC #ifdef PETSC
if (present(parallel)) then if (present(parallel)) then
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
if (parallel) call H5Pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL_F90, hdferr)
else
call H5Pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL_F90, hdferr)
#else
if (parallel) call H5Pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr) if (parallel) call H5Pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr)
else else
call H5Pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr) call H5Pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr)
#endif
end if end if
if(hdferr < 0) error stop 'HDF5 error' if(hdferr < 0) error stop 'HDF5 error'
#endif #endif
@ -1860,7 +1867,7 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
globalShape !< shape of the dataset (all processes) globalShape !< shape of the dataset (all processes)
integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id, aplist_id integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id, aplist_id
integer, dimension(worldsize) :: & integer(MPI_INTEGER_KIND), dimension(worldsize) :: &
readSize !< contribution of all processes readSize !< contribution of all processes
integer :: hdferr integer :: hdferr
integer(MPI_INTEGER_KIND) :: err_MPI integer(MPI_INTEGER_KIND) :: err_MPI
@ -1871,13 +1878,13 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
if(hdferr < 0) error stop 'HDF5 error' if(hdferr < 0) error stop 'HDF5 error'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
readSize = 0 readSize = 0_MPI_INTEGER_KIND
readSize(worldrank+1) = int(localShape(ubound(localShape,1))) readSize(worldrank+1) = int(localShape(ubound(localShape,1)),MPI_INTEGER_KIND)
#ifdef PETSC #ifdef PETSC
if (parallel) then if (parallel) then
call H5Pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr) call H5Pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
if(hdferr < 0) error stop 'HDF5 error' if(hdferr < 0) error stop 'HDF5 error'
call MPI_allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,err_MPI) ! get total output size over each process call MPI_Allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get total output size over each process
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if end if
#endif #endif
@ -1954,8 +1961,8 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
totalShape !< shape of the dataset (all processes) totalShape !< shape of the dataset (all processes)
integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id
integer, dimension(worldsize) :: writeSize !< contribution of all processes integer(MPI_INTEGER_KIND), dimension(worldsize) :: writeSize !< contribution of all processes
integer(HID_T) :: dcpl integer(HID_T) :: dcpl
integer :: hdferr integer :: hdferr
integer(MPI_INTEGER_KIND) :: err_MPI integer(MPI_INTEGER_KIND) :: err_MPI
integer(HSIZE_T), parameter :: chunkSize = 1024_HSIZE_T**2/8_HSIZE_T integer(HSIZE_T), parameter :: chunkSize = 1024_HSIZE_T**2/8_HSIZE_T
@ -1974,11 +1981,11 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! determine the global data layout among all processes ! determine the global data layout among all processes
writeSize = 0 writeSize = 0_MPI_INTEGER_KIND
writeSize(worldrank+1) = int(myShape(ubound(myShape,1))) writeSize(worldrank+1) = int(myShape(ubound(myShape,1)),MPI_INTEGER_KIND)
#ifdef PETSC #ifdef PETSC
if (parallel) then if (parallel) then
call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,err_MPI) ! get total output size over each process call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get total output size over each process
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if end if
#endif #endif
@ -2009,7 +2016,7 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
if (hdferr < 0) error stop 'HDF5 error' if (hdferr < 0) error stop 'HDF5 error'
end if end if
end if end if
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! create dataspace in memory (local shape) and in file (global shape) ! create dataspace in memory (local shape) and in file (global shape)
call H5Screate_simple_f(size(myShape), myShape, memspace_id, hdferr, myShape) call H5Screate_simple_f(size(myShape), myShape, memspace_id, hdferr, myShape)

4
src/IO.f90
View File

@ -584,8 +584,6 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
character(len=pStringLen) :: formatString character(len=pStringLen) :: formatString
select case (warning_ID) select case (warning_ID)
case (42)
msg = 'parameter has no effect'
case (47) case (47)
msg = 'no valid parameter for FFTW, using FFTW_PATIENT' msg = 'no valid parameter for FFTW, using FFTW_PATIENT'
case (207) case (207)
@ -594,8 +592,6 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
msg = 'crystallite responds elastically' msg = 'crystallite responds elastically'
case (601) case (601)
msg = 'stiffness close to zero' msg = 'stiffness close to zero'
case (700)
msg = 'unknown crystal symmetry'
case (709) case (709)
msg = 'read only the first document' msg = 'read only the first document'
case default case default

2
src/grid/DAMASK_grid.f90
View File

@ -32,7 +32,7 @@ program DAMASK_grid
implicit none implicit none
type :: tLoadCase type :: tLoadCase
type(tRotation) :: rot !< rotation of BC type(tRotation) :: rot !< rotation of BC
type(tBoundaryCondition) :: stress, & !< stress BC type(tBoundaryCondition) :: stress, & !< stress BC
deformation !< deformation BC (dot_F, F, or L) deformation !< deformation BC (dot_F, F, or L)
real(pReal) :: t, & !< length of increment real(pReal) :: t, & !< length of increment

2
src/grid/grid_mech_FEM.f90
View File

@ -339,7 +339,7 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
type(tBoundaryCondition), intent(in) :: & type(tBoundaryCondition), intent(in) :: &
stress_BC, & stress_BC, &
deformation_BC deformation_BC
type(tRotation), intent(in) :: & type(tRotation), intent(in) :: &
rotation_BC rotation_BC
PetscErrorCode :: err_PETSc PetscErrorCode :: err_PETSc
PetscScalar, pointer, dimension(:,:,:,:) :: & PetscScalar, pointer, dimension(:,:,:,:) :: &

8
src/grid/grid_mech_spectral_basic.f90
View File

@ -79,6 +79,12 @@ module grid_mechanical_spectral_basic
err_BC, & !< deviation from stress BC err_BC, & !< deviation from stress BC
err_div !< RMS of div of P err_div !< RMS of div of P
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
type(MPI_Status) :: status
#else
integer, dimension(MPI_STATUS_SIZE) :: status
#endif
integer :: & integer :: &
totalIter = 0 !< total iteration in current increment totalIter = 0 !< total iteration in current increment
@ -244,7 +250,7 @@ subroutine grid_mechanical_spectral_basic_init
call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', & call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI) MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_STATUS_IGNORE,err_MPI) call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,status,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_close(fileUnit,err_MPI) call MPI_File_close(fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

8
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -90,6 +90,12 @@ module grid_mechanical_spectral_polarisation
err_curl, & !< RMS of curl of F err_curl, & !< RMS of curl of F
err_div !< RMS of div of P err_div !< RMS of div of P
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
type(MPI_Status) :: status
#else
integer, dimension(MPI_STATUS_SIZE) :: status
#endif
integer :: & integer :: &
totalIter = 0 !< total iteration in current increment totalIter = 0 !< total iteration in current increment
@ -270,7 +276,7 @@ subroutine grid_mechanical_spectral_polarisation_init
call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', & call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI) MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_STATUS_IGNORE,err_MPI) call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,status,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_close(fileUnit,err_MPI) call MPI_File_close(fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

2
src/math.f90
View File

@ -898,7 +898,7 @@ end function math_33toVoigt6_stress
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Convert 3x3 stress tensor into 6 Voigt vector. !> @brief Convert 3x3 strain tensor into 6 Voigt vector.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function math_33toVoigt6_strain(epsilon) result(epsilon_tilde) pure function math_33toVoigt6_strain(epsilon) result(epsilon_tilde)

4
src/mesh/DAMASK_mesh.f90
View File

@ -307,9 +307,11 @@ program DAMASK_mesh
guess = .true. ! start guessing after first converged (sub)inc guess = .true. ! start guessing after first converged (sub)inc
timeIncOld = timeinc timeIncOld = timeinc
end if end if
if (.not. cutBack .and. worldrank == 0) & if (.not. cutBack .and. worldrank == 0) then
write(statUnit,*) totalIncsCounter, time, cutBackLevel, & write(statUnit,*) totalIncsCounter, time, cutBackLevel, &
solres%converged, solres%iterationsNeeded ! write statistics about accepted solution solres%converged, solres%iterationsNeeded ! write statistics about accepted solution
flush(statUnit)
endif
end do subStepLooping end do subStepLooping
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc

20
src/parallelization.f90
View File

@ -52,13 +52,13 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parallelization_init subroutine parallelization_init
integer(MPI_INTEGER_KIND) :: err_MPI, typeSize integer(MPI_INTEGER_KIND) :: err_MPI, typeSize, version, subversion, devNull
character(len=4) :: rank_str character(len=4) :: rank_str
character(len=MPI_MAX_LIBRARY_VERSION_STRING) :: MPI_library_version
!$ integer :: got_env, threadLevel !$ integer :: got_env, threadLevel
!$ integer(pI32) :: OMP_NUM_THREADS !$ integer(pI32) :: OMP_NUM_THREADS
!$ character(len=6) NumThreadsString !$ character(len=6) NumThreadsString
PetscErrorCode :: err_PETSc PetscErrorCode :: err_PETSc
#ifdef _OPENMP #ifdef _OPENMP
! If openMP is enabled, check if the MPI libary supports it and initialize accordingly. ! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
@ -86,12 +86,22 @@ subroutine parallelization_init
if (err_MPI /= 0_MPI_INTEGER_KIND) & if (err_MPI /= 0_MPI_INTEGER_KIND) &
error stop 'Could not determine worldrank' error stop 'Could not determine worldrank'
if (worldrank == 0) print'(/,1x,a)', '<<<+- parallelization init -+>>>' if (worldrank == 0) then
print'(/,1x,a)', '<<<+- parallelization init -+>>>'
call MPI_Get_library_version(MPI_library_version,devNull,err_MPI)
print'(/,1x,a)', trim(MPI_library_version)
call MPI_Get_version(version,subversion,err_MPI)
print'(1x,a,i0,a,i0)', 'MPI standard: ',version,'.',subversion
#ifdef _OPENMP
print'(1x,a,i0)', 'OpenMP version: ',openmp_version
#endif
end if
call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err_MPI) call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) & if (err_MPI /= 0_MPI_INTEGER_KIND) &
error stop 'Could not determine worldsize' error stop 'Could not determine worldsize'
if (worldrank == 0) print'(/,1x,a,i3)', 'MPI processes: ',worldsize if (worldrank == 0) print'(/,1x,a,i0)', 'MPI processes: ',worldsize
call MPI_Type_size(MPI_INTEGER,typeSize,err_MPI) call MPI_Type_size(MPI_INTEGER,typeSize,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) & if (err_MPI /= 0_MPI_INTEGER_KIND) &
@ -128,7 +138,7 @@ subroutine parallelization_init
!$ OMP_NUM_THREADS = 4_pI32 !$ OMP_NUM_THREADS = 4_pI32
!$ endif !$ endif
!$ endif !$ endif
!$ print'(1x,a,1x,i2)', 'OMP_NUM_THREADS:',OMP_NUM_THREADS !$ print'(1x,a,i0)', 'OMP_NUM_THREADS: ',OMP_NUM_THREADS
!$ call omp_set_num_threads(OMP_NUM_THREADS) !$ call omp_set_num_threads(OMP_NUM_THREADS)
end subroutine parallelization_init end subroutine parallelization_init

26
src/phase.f90
View File

@ -278,6 +278,7 @@ module phase
en en
end subroutine plastic_dependentState end subroutine plastic_dependentState
module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en) module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
real(pReal), intent(in), dimension(3,3) :: & real(pReal), intent(in), dimension(3,3) :: &
@ -321,7 +322,6 @@ module phase
phase_restore, & phase_restore, &
plastic_nonlocal_updateCompatibility, & plastic_nonlocal_updateCompatibility, &
converged, & converged, &
crystallite_init, &
phase_mechanical_constitutive, & phase_mechanical_constitutive, &
phase_thermal_constitutive, & phase_thermal_constitutive, &
phase_damage_constitutive, & phase_damage_constitutive, &
@ -399,6 +399,8 @@ subroutine phase_init
call damage_init call damage_init
call thermal_init(phases) call thermal_init(phases)
call crystallite_init()
end subroutine phase_init end subroutine phase_init
@ -434,6 +436,8 @@ subroutine phase_allocateState(state, &
allocate(state%dotState (sizeDotState,NEntries), source=0.0_pReal) allocate(state%dotState (sizeDotState,NEntries), source=0.0_pReal)
allocate(state%deltaState (sizeDeltaState,NEntries), source=0.0_pReal) allocate(state%deltaState (sizeDeltaState,NEntries), source=0.0_pReal)
state%deltaState2 => state%state(state%offsetDeltaState+1: &
state%offsetDeltaState+state%sizeDeltaState,:)
end subroutine phase_allocateState end subroutine phase_allocateState
@ -499,22 +503,12 @@ subroutine crystallite_init()
co, & !< counter in integration point component loop co, & !< counter in integration point component loop
ip, & !< counter in integration point loop ip, & !< counter in integration point loop
el, & !< counter in element loop el, & !< counter in element loop
cMax, & !< maximum number of integration point components
iMax, & !< maximum number of integration points
eMax, & !< maximum number of elements
en, ph en, ph
class(tNode), pointer :: & class(tNode), pointer :: &
num_crystallite, & num_crystallite, &
phases phases
print'(/,1x,a)', '<<<+- crystallite init -+>>>'
cMax = homogenization_maxNconstituents
iMax = discretization_nIPs
eMax = discretization_Nelems
num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict) num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
num%subStepMinCryst = num_crystallite%get_asFloat ('subStepMin', defaultVal=1.0e-3_pReal) num%subStepMinCryst = num_crystallite%get_asFloat ('subStepMin', defaultVal=1.0e-3_pReal)
@ -548,15 +542,9 @@ subroutine crystallite_init()
phases => config_material%get('phase') phases => config_material%get('phase')
print'(/,a42,1x,i10)', ' # of elements: ', eMax
print'( a42,1x,i10)', ' # of integration points/element: ', iMax
print'( a42,1x,i10)', 'max # of constituents/integration point: ', cMax
flush(IO_STDOUT)
!$OMP PARALLEL DO PRIVATE(ce,ph,en) !$OMP PARALLEL DO PRIVATE(ce,ph,en)
do el = 1, eMax do el = 1, discretization_Nelems
do ip = 1, iMax do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip ce = (el-1)*discretization_nIPs + ip
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce)) do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
en = material_phaseEntry(co,ce) en = material_phaseEntry(co,ce)

6
src/phase_mechanical.f90
View File

@ -84,7 +84,7 @@ submodule(phase) mechanical
ph, & ph, &
en en
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
subdt !< timestep subdt !< timestep
real(pReal), dimension(plasticState(ph)%sizeDotState) :: & real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState dotState
end function plastic_dotState end function plastic_dotState
@ -848,10 +848,10 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
plasticState(ph)%state(1:sizeDotState,en) = subState0 & plasticState(ph)%state(1:sizeDotState,en) = subState0 &
+ dotState * Delta_t + dotState * Delta_t
broken = integrateStress(F_0 + (F - F_0) * Delta_t * C(stage),subFp0,subFi0,Delta_t * C(stage),ph,en) broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage), ph,en)
if(broken) exit if(broken) exit
dotState = plastic_dotState(Delta_t,ph,en) dotState = plastic_dotState(Delta_t*C(stage), ph,en)
if (any(IEEE_is_NaN(dotState))) exit if (any(IEEE_is_NaN(dotState))) exit
enddo enddo

2
src/phase_mechanical_eigen_thermalexpansion.f90
View File

@ -27,7 +27,7 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
integer, intent(in) :: kinematics_length integer, intent(in) :: kinematics_length
logical, dimension(:,:), allocatable :: myKinematics logical, dimension(:,:), allocatable :: myKinematics
integer :: Ninstances,p,i,k integer :: Ninstances, p, k
class(tNode), pointer :: & class(tNode), pointer :: &
phases, & phases, &
phase, & phase, &

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_11 = polynomial(elastic%asDict(),'C_11','T')
prm%C_12 = polynomial(elastic%asDict(),'C_12','T') prm%C_12 = polynomial(elastic%asDict(),'C_12','T')
prm%C_44 = polynomial(elastic%asDict(),'C_44','T') prm%C_44 = polynomial(elastic%asDict(),'C_44','T')
if (any(phase_lattice(ph) == ['hP','tI'])) then if (any(phase_lattice(ph) == ['hP','tI'])) then
prm%C_13 = polynomial(elastic%asDict(),'C_13','T') prm%C_13 = polynomial(elastic%asDict(),'C_13','T')
prm%C_33 = polynomial(elastic%asDict(),'C_33','T') prm%C_33 = polynomial(elastic%asDict(),'C_33','T')

44
src/phase_mechanical_plastic.f90
View File

@ -110,29 +110,35 @@ submodule(phase:mechanical) plastic
end subroutine nonlocal_LpAndItsTangent end subroutine nonlocal_LpAndItsTangent
module subroutine isotropic_dotState(Mp,ph,en) module function isotropic_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
end subroutine isotropic_dotState real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
end function isotropic_dotState
module subroutine phenopowerlaw_dotState(Mp,ph,en) module function phenopowerlaw_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
end subroutine phenopowerlaw_dotState real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
end function phenopowerlaw_dotState
module subroutine plastic_kinehardening_dotState(Mp,ph,en) module function plastic_kinehardening_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
end subroutine plastic_kinehardening_dotState real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
end function plastic_kinehardening_dotState
module subroutine dislotwin_dotState(Mp,T,ph,en) module subroutine dislotwin_dotState(Mp,T,ph,en)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
@ -144,15 +150,15 @@ submodule(phase:mechanical) plastic
en en
end subroutine dislotwin_dotState end subroutine dislotwin_dotState
module subroutine dislotungsten_dotState(Mp,T,ph,en) module function dislotungsten_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
real(pReal), intent(in) :: &
T
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
end subroutine dislotungsten_dotState real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
end function dislotungsten_dotState
module subroutine nonlocal_dotState(Mp,timestep,ph,en) module subroutine nonlocal_dotState(Mp,timestep,ph,en)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
@ -311,27 +317,28 @@ module function plastic_dotState(subdt,ph,en) result(dotState)
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTIC_ISOTROPIC_ID) plasticType case (PLASTIC_ISOTROPIC_ID) plasticType
call isotropic_dotState(Mp,ph,en) dotState = isotropic_dotState(Mp,ph,en)
case (PLASTIC_PHENOPOWERLAW_ID) plasticType case (PLASTIC_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_dotState(Mp,ph,en) dotState = phenopowerlaw_dotState(Mp,ph,en)
case (PLASTIC_KINEHARDENING_ID) plasticType case (PLASTIC_KINEHARDENING_ID) plasticType
call plastic_kinehardening_dotState(Mp,ph,en) dotState = plastic_kinehardening_dotState(Mp,ph,en)
case (PLASTIC_DISLOTWIN_ID) plasticType case (PLASTIC_DISLOTWIN_ID) plasticType
call dislotwin_dotState(Mp,thermal_T(ph,en),ph,en) call dislotwin_dotState(Mp,thermal_T(ph,en),ph,en)
dotState = plasticState(ph)%dotState(:,en)
case (PLASTIC_DISLOTUNGSTEN_ID) plasticType case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_dotState(Mp,thermal_T(ph,en),ph,en) dotState = dislotungsten_dotState(Mp,ph,en)
case (PLASTIC_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call nonlocal_dotState(Mp,subdt,ph,en) call nonlocal_dotState(Mp,subdt,ph,en)
dotState = plasticState(ph)%dotState(:,en)
end select plasticType end select plasticType
end if end if
dotState = plasticState(ph)%dotState(:,en)
end function plastic_dotState end function plastic_dotState
@ -400,10 +407,9 @@ module function plastic_deltaState(ph, en) result(broken)
broken = any(IEEE_is_NaN(plasticState(ph)%deltaState(:,en))) broken = any(IEEE_is_NaN(plasticState(ph)%deltaState(:,en)))
if (.not. broken) then if (.not. broken) then
myOffset = plasticState(ph)%offsetDeltaState
mySize = plasticState(ph)%sizeDeltaState mySize = plasticState(ph)%sizeDeltaState
plasticState(ph)%state(myOffset + 1:myOffset + mySize,en) = & plasticState(ph)%deltaState2(1:mySize,en) = plasticState(ph)%deltaState2(1:mySize,en) &
plasticState(ph)%state(myOffset + 1:myOffset + mySize,en) + plasticState(ph)%deltaState(1:mySize,en) + plasticState(ph)%deltaState(1:mySize,en)
end if end if
end select end select

57
src/phase_mechanical_plastic_dislotungsten.f90
View File

@ -43,6 +43,13 @@ submodule(phase:plastic) dislotungsten
systems_sl systems_sl
end type tParameters !< container type for internal constitutive parameters end type tParameters !< container type for internal constitutive parameters
type :: tIndexDotState
integer, dimension(2) :: &
rho_mob, &
rho_dip, &
gamma_sl
end type tIndexDotState
type :: tDislotungstenState type :: tDislotungstenState
real(pReal), dimension(:,:), pointer :: & real(pReal), dimension(:,:), pointer :: &
rho_mob, & rho_mob, &
@ -58,10 +65,9 @@ submodule(phase:plastic) dislotungsten
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! containers for parameters and state ! containers for parameters and state
type(tParameters), allocatable, dimension(:) :: param type(tParameters), allocatable, dimension(:) :: param
type(tDisloTungstenState), allocatable, dimension(:) :: & type(tIndexDotState), allocatable, dimension(:) :: indexDotState
dotState, & type(tDisloTungstenState), allocatable, dimension(:) :: state
state
type(tDisloTungstenDependentState), allocatable, dimension(:) :: dependentState type(tDisloTungstenDependentState), allocatable, dimension(:) :: dependentState
contains contains
@ -103,18 +109,17 @@ module function plastic_dislotungsten_init() result(myPlasticity)
print'(/,1x,a)', 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016' print'(/,1x,a)', 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2015.09.002' print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2015.09.002'
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(param(phases%length)) allocate(param(phases%length))
allocate(indexDotState(phases%length))
allocate(state(phases%length)) allocate(state(phases%length))
allocate(dotState(phases%length))
allocate(dependentState(phases%length)) allocate(dependentState(phases%length))
do ph = 1, phases%length do ph = 1, phases%length
if (.not. myPlasticity(ph)) cycle if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph), dst => dependentState(ph)) associate(prm => param(ph), stt => state(ph), dst => dependentState(ph), &
idx_dot => indexDotState(ph))
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
@ -214,28 +219,29 @@ module function plastic_dislotungsten_init() result(myPlasticity)
sizeState = sizeDotState sizeState = sizeDotState
call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0) call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
deallocate(plasticState(ph)%dotState) ! ToDo: remove dotState completely
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization
startIndex = 1 startIndex = 1
endIndex = prm%sum_N_sl endIndex = prm%sum_N_sl
idx_dot%rho_mob = [startIndex,endIndex]
stt%rho_mob => plasticState(ph)%state(startIndex:endIndex,:) stt%rho_mob => plasticState(ph)%state(startIndex:endIndex,:)
stt%rho_mob = spread(rho_mob_0,2,Nmembers) stt%rho_mob = spread(rho_mob_0,2,Nmembers)
dot%rho_mob => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_rho' if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_rho'
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl endIndex = endIndex + prm%sum_N_sl
idx_dot%rho_dip = [startIndex,endIndex]
stt%rho_dip => plasticState(ph)%state(startIndex:endIndex,:) stt%rho_dip => plasticState(ph)%state(startIndex:endIndex,:)
stt%rho_dip = spread(rho_dip_0,2,Nmembers) stt%rho_dip = spread(rho_dip_0,2,Nmembers)
dot%rho_dip => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl endIndex = endIndex + prm%sum_N_sl
idx_dot%gamma_sl = [startIndex,endIndex]
stt%gamma_sl => plasticState(ph)%state(startIndex:endIndex,:) stt%gamma_sl => plasticState(ph)%state(startIndex:endIndex,:)
dot%gamma_sl => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma' if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
@ -300,15 +306,15 @@ end subroutine dislotungsten_LpAndItsTangent
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Calculate the rate of change of microstructure. !> @brief Calculate the rate of change of microstructure.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine dislotungsten_dotState(Mp,T,ph,en) module function dislotungsten_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
real(pReal), intent(in) :: &
T !< temperature
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
real(pReal), dimension(param(ph)%sum_N_sl) :: & real(pReal), dimension(param(ph)%sum_N_sl) :: &
dot_gamma_pos, dot_gamma_neg,& dot_gamma_pos, dot_gamma_neg,&
@ -319,17 +325,22 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en)
dot_rho_dip_climb, & dot_rho_dip_climb, &
d_hat d_hat
real(pReal) :: & real(pReal) :: &
mu mu, T
associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph))
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph), &
dot_rho_mob => dotState(indexDotState(ph)%rho_mob(1):indexDotState(ph)%rho_mob(2)), &
dot_rho_dip => dotState(indexDotState(ph)%rho_dip(1):indexDotState(ph)%rho_dip(2)), &
dot_gamma_sl => dotState(indexDotState(ph)%gamma_sl(1):indexDotState(ph)%gamma_sl(2)))
mu = elastic_mu(ph,en) mu = elastic_mu(ph,en)
T = thermal_T(ph,en)
call kinetics(Mp,T,ph,en,& call kinetics(Mp,T,ph,en,&
dot_gamma_pos,dot_gamma_neg, & dot_gamma_pos,dot_gamma_neg, &
tau_pos_out = tau_pos,tau_neg_out = tau_neg) tau_pos_out = tau_pos,tau_neg_out = tau_neg)
dot%gamma_sl(:,en) = abs(dot_gamma_pos+dot_gamma_neg) dot_gamma_sl = abs(dot_gamma_pos+dot_gamma_neg)
where(dEq0((tau_pos+tau_neg)*0.5_pReal)) where(dEq0((tau_pos+tau_neg)*0.5_pReal))
dot_rho_dip_formation = 0.0_pReal dot_rho_dip_formation = 0.0_pReal
@ -338,7 +349,7 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en)
d_hat = math_clip(3.0_pReal*mu*prm%b_sl/(16.0_pReal*PI*abs(tau_pos+tau_neg)*0.5_pReal), & d_hat = math_clip(3.0_pReal*mu*prm%b_sl/(16.0_pReal*PI*abs(tau_pos+tau_neg)*0.5_pReal), &
prm%d_caron, & ! lower limit prm%d_caron, & ! lower limit
dst%Lambda_sl(:,en)) ! upper limit dst%Lambda_sl(:,en)) ! upper limit
dot_rho_dip_formation = merge(2.0_pReal*(d_hat-prm%d_caron)*stt%rho_mob(:,en)*dot%gamma_sl(:,en)/prm%b_sl, & dot_rho_dip_formation = merge(2.0_pReal*(d_hat-prm%d_caron)*stt%rho_mob(:,en)*dot_gamma_sl/prm%b_sl, &
0.0_pReal, & 0.0_pReal, &
prm%dipoleformation) prm%dipoleformation)
v_cl = (3.0_pReal*mu*prm%D_0*exp(-prm%Q_cl/(K_B*T))*prm%f_at/(TAU*K_B*T)) & v_cl = (3.0_pReal*mu*prm%D_0*exp(-prm%Q_cl/(K_B*T))*prm%f_at/(TAU*K_B*T)) &
@ -346,16 +357,16 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en)
dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,en))/(d_hat-prm%d_caron) ! ToDo: Discuss with Franz: Stress dependency? dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,en))/(d_hat-prm%d_caron) ! ToDo: Discuss with Franz: Stress dependency?
end where end where
dot%rho_mob(:,en) = dot%gamma_sl(:,en)/(prm%b_sl*dst%Lambda_sl(:,en)) & ! multiplication dot_rho_mob = dot_gamma_sl/(prm%b_sl*dst%Lambda_sl(:,en)) & ! multiplication
- dot_rho_dip_formation & - dot_rho_dip_formation &
- (2.0_pReal*prm%d_caron)/prm%b_sl*stt%rho_mob(:,en)*dot%gamma_sl(:,en) ! Spontaneous annihilation of 2 edges - (2.0_pReal*prm%d_caron)/prm%b_sl*stt%rho_mob(:,en)*dot_gamma_sl ! Spontaneous annihilation of 2 edges
dot%rho_dip(:,en) = dot_rho_dip_formation & dot_rho_dip = dot_rho_dip_formation &
- (2.0_pReal*prm%d_caron)/prm%b_sl*stt%rho_dip(:,en)*dot%gamma_sl(:,en) & ! Spontaneous annihilation of an edge with a dipole - (2.0_pReal*prm%d_caron)/prm%b_sl*stt%rho_dip(:,en)*dot_gamma_sl & ! Spontaneous annihilation of an edge with a dipole
- dot_rho_dip_climb - dot_rho_dip_climb
end associate end associate
end subroutine dislotungsten_dotState end function dislotungsten_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

44
src/phase_mechanical_plastic_isotropic.f90
View File

@ -37,9 +37,7 @@ submodule(phase:plastic) isotropic
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! containers for parameters and state ! containers for parameters and state
type(tParameters), allocatable, dimension(:) :: param type(tParameters), allocatable, dimension(:) :: param
type(tIsotropicState), allocatable, dimension(:) :: & type(tIsotropicState), allocatable, dimension(:) :: state
dotState, &
state
contains contains
@ -77,16 +75,15 @@ module function plastic_isotropic_init() result(myPlasticity)
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(param(phases%length)) allocate(param(phases%length))
allocate(state(phases%length)) allocate(state(phases%length))
allocate(dotState(phases%length))
do ph = 1, phases%length do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle if(.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph)) associate(prm => param(ph), stt => state(ph))
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
pl => mech%get('plastic') pl => mech%get('plastic')
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)
prm%output = output_as1dString(pl) prm%output = output_as1dString(pl)
@ -125,12 +122,12 @@ module function plastic_isotropic_init() result(myPlasticity)
sizeState = sizeDotState sizeState = sizeDotState
call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0) call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
deallocate(plasticState(ph)%dotState) ! ToDo: remove dotState completely
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization
stt%xi => plasticState(ph)%state (1,:) stt%xi => plasticState(ph)%state(1,:)
stt%xi = xi_0 stt%xi = xi_0
dot%xi => plasticState(ph)%dotState(1,:)
plasticState(ph)%atol(1) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(ph)%atol(1) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
if (plasticState(ph)%atol(1) < 0.0_pReal) extmsg = trim(extmsg)//' atol_xi' if (plasticState(ph)%atol(1) < 0.0_pReal) extmsg = trim(extmsg)//' atol_xi'
@ -178,7 +175,7 @@ module subroutine isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
norm_Mp_dev = sqrt(squarenorm_Mp_dev) norm_Mp_dev = sqrt(squarenorm_Mp_dev)
if (norm_Mp_dev > 0.0_pReal) then if (norm_Mp_dev > 0.0_pReal) then
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp_dev/(prm%M*stt%xi(en))) **prm%n dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp_dev/(prm%M*stt%xi(en)))**prm%n
Lp = dot_gamma * Mp_dev/norm_Mp_dev Lp = dot_gamma * Mp_dev/norm_Mp_dev
forall (k=1:3,l=1:3,m=1:3,n=1:3) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
@ -242,27 +239,26 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Calculate the rate of change of microstructure. !> @brief Calculate the rate of change of microstructure.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine isotropic_dotState(Mp,ph,en) module function isotropic_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
real(pReal) :: & real(pReal) :: &
dot_gamma, & !< strainrate dot_gamma, & !< strainrate
xi_inf_star, & !< saturation xi xi_inf_star, & !< saturation xi
norm_Mp !< norm of the (deviatoric) Mandel stress norm_Mp !< norm of the (deviatoric) Mandel stress
associate(prm => param(ph), stt => state(ph), & associate(prm => param(ph), stt => state(ph), dot_xi => dotState(1))
dot => dotState(ph))
if (prm%dilatation) then norm_Mp = merge(sqrt(math_tensordot(Mp,Mp)), &
norm_Mp = sqrt(math_tensordot(Mp,Mp)) sqrt(math_tensordot(math_deviatoric33(Mp),math_deviatoric33(Mp))), &
else prm%dilatation)
norm_Mp = sqrt(math_tensordot(math_deviatoric33(Mp),math_deviatoric33(Mp)))
end if
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp /(prm%M*stt%xi(en))) **prm%n dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp /(prm%M*stt%xi(en))) **prm%n
@ -274,16 +270,16 @@ module subroutine isotropic_dotState(Mp,ph,en)
+ asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2))**(1.0_pReal / prm%c_3) & + asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2))**(1.0_pReal / prm%c_3) &
/ prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n) / prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n)
end if end if
dot%xi(en) = dot_gamma & dot_xi = dot_gamma &
* ( prm%h_0 + prm%h_ln * log(dot_gamma) ) & * ( prm%h_0 + prm%h_ln * log(dot_gamma) ) &
* sign(abs(1.0_pReal - stt%xi(en)/xi_inf_star)**prm%a *prm%h, 1.0_pReal-stt%xi(en)/xi_inf_star) * sign(abs(1.0_pReal - stt%xi(en)/xi_inf_star)**prm%a *prm%h, 1.0_pReal-stt%xi(en)/xi_inf_star)
else else
dot%xi(en) = 0.0_pReal dot_xi = 0.0_pReal
end if end if
end associate end associate
end subroutine isotropic_dotState end function isotropic_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

56
src/phase_mechanical_plastic_kinehardening.f90
View File

@ -34,6 +34,13 @@ submodule(phase:plastic) kinehardening
systems_sl systems_sl
end type tParameters end type tParameters
type :: tIndexDotState
integer, dimension(2) :: &
xi, &
chi, &
gamma
end type tIndexDotState
type :: tKinehardeningState type :: tKinehardeningState
real(pReal), pointer, dimension(:,:) :: & real(pReal), pointer, dimension(:,:) :: &
xi, & !< resistance against plastic slip xi, & !< resistance against plastic slip
@ -47,10 +54,8 @@ submodule(phase:plastic) kinehardening
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! containers for parameters and state ! containers for parameters and state
type(tParameters), allocatable, dimension(:) :: param type(tParameters), allocatable, dimension(:) :: param
type(tKinehardeningState), allocatable, dimension(:) :: & type(tIndexDotState), allocatable, dimension(:) :: indexDotState
dotState, & type(tKinehardeningState), allocatable, dimension(:) :: state, deltaState
deltaState, &
state
contains contains
@ -91,19 +96,20 @@ module function plastic_kinehardening_init() result(myPlasticity)
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(param(phases%length)) allocate(param(phases%length))
allocate(indexDotState(phases%length))
allocate(state(phases%length)) allocate(state(phases%length))
allocate(dotState(phases%length))
allocate(deltaState(phases%length)) allocate(deltaState(phases%length))
do ph = 1, phases%length do ph = 1, phases%length
if (.not. myPlasticity(ph)) cycle if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), dlt => deltaState(ph), stt => state(ph)) associate(prm => param(ph), stt => state(ph), dlt => deltaState(ph), &
idx_dot => indexDotState(ph))
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
pl => mech%get('plastic') pl => mech%get('plastic')
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)
prm%output = output_as1dString(pl) prm%output = output_as1dString(pl)
@ -173,27 +179,28 @@ module function plastic_kinehardening_init() result(myPlasticity)
sizeState = sizeDotState + sizeDeltaState sizeState = sizeDotState + sizeDeltaState
call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState) call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState)
deallocate(plasticState(ph)%dotState) ! ToDo: remove dotState completely
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization
startIndex = 1 startIndex = 1
endIndex = prm%sum_N_sl endIndex = prm%sum_N_sl
stt%xi => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%xi = [startIndex,endIndex]
stt%xi => plasticState(ph)%state(startIndex:endIndex,:)
stt%xi = spread(xi_0, 2, Nmembers) stt%xi = spread(xi_0, 2, Nmembers)
dot%xi => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi' if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl endIndex = endIndex + prm%sum_N_sl
stt%chi => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%chi = [startIndex,endIndex]
dot%chi => plasticState(ph)%dotState(startIndex:endIndex,:) stt%chi => plasticState(ph)%state(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl endIndex = endIndex + prm%sum_N_sl
stt%gamma => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%gamma = [startIndex,endIndex]
dot%gamma => plasticState(ph)%dotState(startIndex:endIndex,:) stt%gamma => plasticState(ph)%state(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma' if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
@ -270,13 +277,15 @@ end subroutine kinehardening_LpAndItsTangent
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Calculate the rate of change of microstructure. !> @brief Calculate the rate of change of microstructure.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine plastic_kinehardening_dotState(Mp,ph,en) module function plastic_kinehardening_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
real(pReal) :: & real(pReal) :: &
sumGamma sumGamma
@ -284,29 +293,32 @@ module subroutine plastic_kinehardening_dotState(Mp,ph,en)
dot_gamma_pos,dot_gamma_neg dot_gamma_pos,dot_gamma_neg
associate(prm => param(ph), stt => state(ph),dot => dotState(ph)) associate(prm => param(ph), stt => state(ph), &
dot_xi => dotState(IndexDotState(ph)%xi(1):IndexDotState(ph)%xi(2)),&
dot_chi => dotState(IndexDotState(ph)%chi(1):IndexDotState(ph)%chi(2)),&
dot_gamma => dotState(IndexDotState(ph)%gamma(1):IndexDotState(ph)%gamma(2)))
call kinetics(Mp,ph,en,dot_gamma_pos,dot_gamma_neg) call kinetics(Mp,ph,en,dot_gamma_pos,dot_gamma_neg)
dot%gamma(:,en) = abs(dot_gamma_pos+dot_gamma_neg) dot_gamma = abs(dot_gamma_pos+dot_gamma_neg)
sumGamma = sum(stt%gamma(:,en)) sumGamma = sum(stt%gamma(:,en))
dot%xi(:,en) = matmul(prm%h_sl_sl,dot%gamma(:,en)) & dot_xi = matmul(prm%h_sl_sl,dot_gamma) &
* ( prm%h_inf_f & * ( prm%h_inf_f &
+ (prm%h_0_f - prm%h_inf_f + prm%h_0_f*prm%h_inf_f*sumGamma/prm%xi_inf_f) & + (prm%h_0_f - prm%h_inf_f + prm%h_0_f*prm%h_inf_f*sumGamma/prm%xi_inf_f) &
* exp(-sumGamma*prm%h_0_f/prm%xi_inf_f) & * exp(-sumGamma*prm%h_0_f/prm%xi_inf_f) &
) )
dot%chi(:,en) = stt%sgn_gamma(:,en)*dot%gamma(:,en) * & dot_chi = stt%sgn_gamma(:,en)*dot_gamma &
( prm%h_inf_b + & * ( prm%h_inf_b &
(prm%h_0_b - prm%h_inf_b & + (prm%h_0_b - prm%h_inf_b &
+ prm%h_0_b*prm%h_inf_b/(prm%xi_inf_b+stt%chi_0(:,en))*(stt%gamma(:,en)-stt%gamma_0(:,en))& + prm%h_0_b*prm%h_inf_b/(prm%xi_inf_b+stt%chi_0(:,en))*(stt%gamma(:,en)-stt%gamma_0(:,en))&
) *exp(-(stt%gamma(:,en)-stt%gamma_0(:,en)) *prm%h_0_b/(prm%xi_inf_b+stt%chi_0(:,en))) & ) *exp(-(stt%gamma(:,en)-stt%gamma_0(:,en)) *prm%h_0_b/(prm%xi_inf_b+stt%chi_0(:,en))) &
) )
end associate end associate
end subroutine plastic_kinehardening_dotState end function plastic_kinehardening_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

4
src/phase_mechanical_plastic_nonlocal.f90
View File

@ -231,8 +231,8 @@ module function plastic_nonlocal_init() result(myPlasticity)
st0 => state0(ph), del => deltaState(ph), dst => dependentState(ph)) st0 => state0(ph), del => deltaState(ph), dst => dependentState(ph))
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
pl => mech%get('plastic') pl => mech%get('plastic')
plasticState(ph)%nonlocal = pl%get_asBool('flux',defaultVal=.True.) plasticState(ph)%nonlocal = pl%get_asBool('flux',defaultVal=.True.)
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)

70
src/phase_mechanical_plastic_phenopowerlaw.f90
View File

@ -47,6 +47,14 @@ submodule(phase:plastic) phenopowerlaw
systems_tw systems_tw
end type tParameters end type tParameters
type :: tIndexDotState
integer, dimension(2) :: &
xi_sl, &
xi_tw, &
gamma_sl, &
gamma_tw
end type tIndexDotState
type :: tPhenopowerlawState type :: tPhenopowerlawState
real(pReal), pointer, dimension(:,:) :: & real(pReal), pointer, dimension(:,:) :: &
xi_sl, & xi_sl, &
@ -56,11 +64,10 @@ submodule(phase:plastic) phenopowerlaw
end type tPhenopowerlawState end type tPhenopowerlawState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! containers for parameters and state ! containers for parameters, dot state index, and state
type(tParameters), allocatable, dimension(:) :: param type(tParameters), allocatable, dimension(:) :: param
type(tPhenopowerlawState), allocatable, dimension(:) :: & type(tIndexDotState), allocatable, dimension(:) :: indexDotState
dotState, & type(tPhenopowerlawState), allocatable, dimension(:) :: state
state
contains contains
@ -101,17 +108,18 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(param(phases%length)) allocate(param(phases%length))
allocate(indexDotState(phases%length))
allocate(state(phases%length)) allocate(state(phases%length))
allocate(dotState(phases%length))
do ph = 1, phases%length do ph = 1, phases%length
if (.not. myPlasticity(ph)) cycle if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph)) associate(prm => param(ph), stt => state(ph), &
idx_dot => indexDotState(ph))
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
pl => mech%get('plastic') pl => mech%get('plastic')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! slip related parameters ! slip related parameters
@ -224,37 +232,37 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
+ size(['xi_tw ','gamma_tw']) * prm%sum_N_tw + size(['xi_tw ','gamma_tw']) * prm%sum_N_tw
sizeState = sizeDotState sizeState = sizeDotState
call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0) call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
deallocate(plasticState(ph)%dotState) ! ToDo: remove dotState completely
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization
startIndex = 1 startIndex = 1
endIndex = prm%sum_N_sl endIndex = prm%sum_N_sl
stt%xi_sl => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%xi_sl = [startIndex,endIndex]
stt%xi_sl => plasticState(ph)%state(startIndex:endIndex,:)
stt%xi_sl = spread(xi_0_sl, 2, Nmembers) stt%xi_sl = spread(xi_0_sl, 2, Nmembers)
dot%xi_sl => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi' if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_tw endIndex = endIndex + prm%sum_N_tw
stt%xi_tw => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%xi_tw = [startIndex,endIndex]
stt%xi_tw => plasticState(ph)%state(startIndex:endIndex,:)
stt%xi_tw = spread(xi_0_tw, 2, Nmembers) stt%xi_tw = spread(xi_0_tw, 2, Nmembers)
dot%xi_tw => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl endIndex = endIndex + prm%sum_N_sl
stt%gamma_sl => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%gamma_sl = [startIndex,endIndex]
dot%gamma_sl => plasticState(ph)%dotState(startIndex:endIndex,:) stt%gamma_sl => plasticState(ph)%state(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma' if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_tw endIndex = endIndex + prm%sum_N_tw
stt%gamma_tw => plasticState(ph)%state (startIndex:endIndex,:) idx_dot%gamma_tw = [startIndex,endIndex]
dot%gamma_tw => plasticState(ph)%dotState(startIndex:endIndex,:) stt%gamma_tw => plasticState(ph)%state(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
end associate end associate
@ -324,13 +332,15 @@ end subroutine phenopowerlaw_LpAndItsTangent
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Calculate the rate of change of microstructure. !> @brief Calculate the rate of change of microstructure.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine phenopowerlaw_dotState(Mp,ph,en) module function phenopowerlaw_dotState(Mp,ph,en) result(dotState)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState
real(pReal) :: & real(pReal) :: &
xi_sl_sat_offset,& xi_sl_sat_offset,&
@ -340,28 +350,32 @@ module subroutine phenopowerlaw_dotState(Mp,ph,en)
right_SlipSlip right_SlipSlip
associate(prm => param(ph), stt => state(ph), dot => dotState(ph)) associate(prm => param(ph), stt => state(ph), &
dot_xi_sl => dotState(indexDotState(ph)%xi_sl(1):indexDotState(ph)%xi_sl(2)), &
dot_xi_tw => dotState(indexDotState(ph)%xi_tw(1):indexDotState(ph)%xi_tw(2)), &
dot_gamma_sl => dotState(indexDotState(ph)%gamma_sl(1):indexDotState(ph)%gamma_sl(2)), &
dot_gamma_tw => dotState(indexDotState(ph)%gamma_tw(1):indexDotState(ph)%gamma_tw(2)))
call kinetics_sl(Mp,ph,en,dot_gamma_sl_pos,dot_gamma_sl_neg) call kinetics_sl(Mp,ph,en,dot_gamma_sl_pos,dot_gamma_sl_neg)
dot%gamma_sl(:,en) = abs(dot_gamma_sl_pos+dot_gamma_sl_neg) dot_gamma_sl = abs(dot_gamma_sl_pos+dot_gamma_sl_neg)
call kinetics_tw(Mp,ph,en,dot%gamma_tw(:,en)) call kinetics_tw(Mp,ph,en,dot_gamma_tw)
sumF = sum(stt%gamma_tw(:,en)/prm%gamma_char) sumF = sum(stt%gamma_tw(:,en)/prm%gamma_char)
xi_sl_sat_offset = prm%f_sat_sl_tw*sqrt(sumF) xi_sl_sat_offset = prm%f_sat_sl_tw*sqrt(sumF)
right_SlipSlip = sign(abs(1.0_pReal-stt%xi_sl(:,en) / (prm%xi_inf_sl+xi_sl_sat_offset))**prm%a_sl, & right_SlipSlip = sign(abs(1.0_pReal-stt%xi_sl(:,en) / (prm%xi_inf_sl+xi_sl_sat_offset))**prm%a_sl, &
1.0_pReal-stt%xi_sl(:,en) / (prm%xi_inf_sl+xi_sl_sat_offset)) 1.0_pReal-stt%xi_sl(:,en) / (prm%xi_inf_sl+xi_sl_sat_offset))
dot%xi_sl(:,en) = prm%h_0_sl_sl * (1.0_pReal + prm%c_1*sumF** prm%c_2) * (1.0_pReal + prm%h_int) & dot_xi_sl = prm%h_0_sl_sl * (1.0_pReal + prm%c_1*sumF** prm%c_2) * (1.0_pReal + prm%h_int) &
* matmul(prm%h_sl_sl,dot%gamma_sl(:,en)*right_SlipSlip) & * matmul(prm%h_sl_sl,dot_gamma_sl*right_SlipSlip) &
+ matmul(prm%h_sl_tw,dot%gamma_tw(:,en)) + matmul(prm%h_sl_tw,dot_gamma_tw)
dot%xi_tw(:,en) = prm%h_0_tw_sl * sum(stt%gamma_sl(:,en))**prm%c_3 & dot_xi_tw = prm%h_0_tw_sl * sum(stt%gamma_sl(:,en))**prm%c_3 &
* matmul(prm%h_tw_sl,dot%gamma_sl(:,en)) & * matmul(prm%h_tw_sl,dot_gamma_sl) &
+ prm%h_0_tw_tw * sumF**prm%c_4 * matmul(prm%h_tw_tw,dot%gamma_tw(:,en)) + prm%h_0_tw_tw * sumF**prm%c_4 * matmul(prm%h_tw_tw,dot_gamma_tw)
end associate end associate
end subroutine phenopowerlaw_dotState end function phenopowerlaw_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

21
src/phase_thermal.f90
View File

@ -96,17 +96,24 @@ module subroutine thermal_init(phases)
do ph = 1, phases%length do ph = 1, phases%length
Nmembers = count(material_phaseID == ph) 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) allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
phase => phases%get(ph) phase => phases%get(ph)
thermal => phase%get('thermal',defaultVal=emptyDict) 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) ! ToDo: temperature dependency of K and C_p
thermal_Nsources(ph) = sources%length 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))) allocate(thermalstate(ph)%p(thermal_Nsources(ph)))
enddo enddo

2
src/prec.f90
View File

@ -45,6 +45,8 @@ module prec
state, & !< state state, & !< state
dotState, & !< rate of state change dotState, & !< rate of state change
deltaState !< increment of state change deltaState !< increment of state change
real(pReal), pointer, dimension(:,:) :: &
deltaState2
end type end type
type, extends(tState) :: tPlasticState type, extends(tState) :: tPlasticState

23
src/system_routines.f90
View File

@ -24,7 +24,7 @@ module system_routines
function setCWD_C(cwd) bind(C) function setCWD_C(cwd) bind(C)
use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
integer(C_INT) :: setCWD_C integer(C_INT) :: setCWD_C
character(kind=C_CHAR), dimension(*), intent(in) :: cwd character(kind=C_CHAR), dimension(*), intent(in) :: cwd
end function setCWD_C end function setCWD_C
@ -150,14 +150,14 @@ function getUserName()
getUserName = c_f_string(getUserName_Cstring) getUserName = c_f_string(getUserName_Cstring)
else else
getUserName = 'n/a (Error!)' getUserName = 'n/a (Error!)'
endif end if
end function getUserName end function getUserName
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief convert C string to Fortran string !> @brief Convert C string to Fortran string.
!> @details: C string is NULL terminated and, hence, longer by one than the Fortran string !> @details: C string is NULL terminated and, hence, longer by one than the Fortran string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function c_f_string(c_string) result(f_string) pure function c_f_string(c_string) result(f_string)
@ -174,28 +174,23 @@ pure function c_f_string(c_string) result(f_string)
else else
f_string = f_string(:i-1) f_string = f_string(:i-1)
exit exit
endif end if
enddo arrayToString end do arrayToString
end function c_f_string end function c_f_string
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief convert Fortran string to C string !> @brief Convert Fortran string to C string.
!> @details: C string is NULL terminated and, hence, longer by one than the Fortran string !> @details: C string is NULL terminated and, hence, longer by one than the Fortran string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function f_c_string(f_string) result(c_string) pure function f_c_string(f_string) result(c_string)
character(len=*), intent(in) :: f_string character(len=*), intent(in) :: f_string
character(kind=C_CHAR), dimension(len_trim(f_string)+1) :: c_string character(kind=C_CHAR), dimension(len_trim(f_string)+1) :: c_string
integer :: i
c_string = transfer(trim(f_string)//C_NULL_CHAR,c_string,size=size(c_string))
do i=1,len_trim(f_string)
c_string(i)=f_string(i:i)
enddo
c_string(len_trim(f_string)+1) = C_NULL_CHAR
end function f_c_string end function f_c_string