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WIP: inherent definition instead of check, using new reading in functionality

This commit is contained in:
Martin Diehl 2018-07-29 21:03:14 +02:00
parent 5eed7d06e9
commit ed97afb51c
2 changed files with 121 additions and 175 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 55609e1079d6ffde6dffdd584ee22a527ff00a34 Subproject commit 20881ab8ebe6e64bac939ef6b2f8eb5168601a71

294
src/lattice.f90
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@ -16,7 +16,7 @@ module lattice
integer(pInt), parameter, public :: & integer(pInt), parameter, public :: &
LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures
LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures
LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures LATTICE_maxNtransFamily = 1_pInt, & !< max # of transformation system families over lattice structures
LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures
integer(pInt), allocatable, dimension(:,:), protected, public :: & integer(pInt), allocatable, dimension(:,:), protected, public :: &
@ -82,7 +82,7 @@ module lattice
LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc LATTICE_fcc_NtransSystem = int([12],pInt) !< # of transformation systems per family for fcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc
@ -365,10 +365,10 @@ module lattice
LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_bcc_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bcc LATTICE_bcc_NtransSystem = int([0],pInt) !< # of transformation systems per family for bcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc LATTICE_bcc_NcleavageSystem = int([3, 6, 0],pInt) !< # of cleavage systems per family for bcc
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_bcc_Nslip = sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc LATTICE_bcc_Nslip = sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc
@ -562,10 +562,10 @@ module lattice
lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex LATTICE_hex_NtransSystem = int([0],pInt) !< # of transformation systems per family for hex
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex LATTICE_hex_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for hex
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_hex_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex LATTICE_hex_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex
@ -844,10 +844,10 @@ module lattice
LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_bct_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bct LATTICE_bct_NtransSystem = int([0],pInt) !< # of transformation systems per family for bct
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct LATTICE_bct_NcleavageSystem = int([0, 0, 0],pInt) !< # of cleavage systems per family for bct
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct
@ -1004,17 +1004,17 @@ module lattice
LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_iso_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for iso LATTICE_iso_NtransSystem = int([0],pInt) !< # of transformation systems per family for iso
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso LATTICE_iso_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for iso
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso LATTICE_iso_Nslip = sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso
LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso LATTICE_iso_Ntwin = sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso
LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso
LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso LATTICE_iso_Ntrans = sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso
LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso LATTICE_iso_Ncleavage = sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso
real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: & real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: &
LATTICE_iso_systemCleavage = reshape(real([& LATTICE_iso_systemCleavage = reshape(real([&
@ -1033,10 +1033,10 @@ module lattice
LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_ortho_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for ortho LATTICE_ortho_NtransSystem = int([0],pInt) !< # of transformation systems per family for ortho
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho LATTICE_ortho_NcleavageSystem = int([1, 1, 1],pInt) !< # of cleavage systems per family for ortho
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_ortho_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho LATTICE_ortho_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho
@ -1055,18 +1055,38 @@ module lattice
integer(pInt), parameter, public :: & integer(pInt), parameter, public :: &
LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, & LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, &
LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures
LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, & LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, &
LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures
LATTICE_maxNnonSchmid = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & LATTICE_maxNnonSchmid = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, &
LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, &
LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures
LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, &
LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]), & !< max # of transformation systems over lattice structures LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]), &!< max # of transformation systems over lattice structures
LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, &
LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, &
LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) , & !< max # of cleavage systems over lattice structures LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]), & !< max # of cleavage systems over lattice structures
LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part) LATTICE_maxNinteraction = maxval([ &
maxval(lattice_fcc_interactionSlipSlip), &
maxval(lattice_bcc_interactionSlipSlip), &
maxval(lattice_hex_interactionSlipSlip), &
maxval(lattice_bct_interactionSlipSlip), &
!
maxval(lattice_fcc_interactionSlipTwin), &
maxval(lattice_bcc_interactionSlipTwin), &
maxval(lattice_hex_interactionSlipTwin), &
! maxval(lattice_bct_interactionSlipTwin), &
!
maxval(lattice_fcc_interactionTwinSlip), &
maxval(lattice_bcc_interactionTwinSlip), &
maxval(lattice_hex_interactionTwinSlip), &
! maxval(lattice_bct_interactionTwinSlip), &
!
maxval(lattice_fcc_interactionTwinTwin), &
maxval(lattice_bcc_interactionTwinTwin), &
maxval(lattice_hex_interactionTwinTwin) &
! maxval(lattice_bct_interactionTwinTwin)))
]) !< max # of interaction types (in hardening matrix part)
real(pReal), dimension(:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, lattice_trans_C66 lattice_C66, lattice_trans_C66
@ -1249,10 +1269,6 @@ subroutine lattice_init
IO_timeStamp IO_timeStamp
use config, only: & use config, only: &
config_phase config_phase
use debug, only: &
debug_level, &
debug_lattice, &
debug_levelBasic
implicit none implicit none
integer(pInt) :: Nphases integer(pInt) :: Nphases
@ -1260,7 +1276,7 @@ subroutine lattice_init
tag = '' tag = ''
integer(pInt) :: section = 0_pInt,i,p integer(pInt) :: section = 0_pInt,i,p
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
CoverA, & !!!!!!< c/a ratio for low symmetry type lattice CoverA, & !< c/a ratio for low symmetry type lattice
CoverA_trans, & !< c/a ratio for transformed hex type lattice CoverA_trans, & !< c/a ratio for transformed hex type lattice
a_fcc, & !< lattice parameter a for fcc austenite a_fcc, & !< lattice parameter a for fcc austenite
a_bcc !< lattice paramater a for bcc martensite a_bcc !< lattice paramater a for bcc martensite
@ -1269,28 +1285,6 @@ subroutine lattice_init
write(6,'(a15,a)') ' Current time: ',IO_timeStamp() write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90" #include "compilation_info.f90"
if (LATTICE_maxNinteraction /= max(&
maxval(lattice_fcc_interactionSlipSlip), &
maxval(lattice_bcc_interactionSlipSlip), &
maxval(lattice_hex_interactionSlipSlip), &
maxval(lattice_bct_interactionSlipSlip), &
!
maxval(lattice_fcc_interactionSlipTwin), &
maxval(lattice_bcc_interactionSlipTwin), &
maxval(lattice_hex_interactionSlipTwin), &
! maxval(lattice_bct_interactionSlipTwin), &
!
maxval(lattice_fcc_interactionTwinSlip), &
maxval(lattice_bcc_interactionTwinSlip), &
maxval(lattice_hex_interactionTwinSlip), &
! maxval(lattice_bct_interactionTwinSlip), &
!
maxval(lattice_fcc_interactionTwinTwin), &
maxval(lattice_bcc_interactionTwinTwin), &
maxval(lattice_hex_interactionTwinTwin))) &
! maxval(lattice_bct_interactionTwinTwin))) &
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNinteraction')
Nphases = size(config_phase) Nphases = size(config_phase)
allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID)
@ -1368,23 +1362,22 @@ subroutine lattice_init
allocate(a_fcc(Nphases),source=0.0_pReal) allocate(a_fcc(Nphases),source=0.0_pReal)
allocate(a_bcc(Nphases),source=0.0_pReal) allocate(a_bcc(Nphases),source=0.0_pReal)
do section = 1, size(config_phase) do p = 1, size(config_phase)
p = section tag = config_phase(p)%getString('lattice_structure')
tag = config_phase(p)%getString('lattice_structure') select case(trim(tag))
select case(trim(tag)) case('iso','isotropic')
case('iso','isotropic') lattice_structure(p) = LATTICE_iso_ID
lattice_structure(p) = LATTICE_iso_ID case('fcc')
case('fcc') lattice_structure(p) = LATTICE_fcc_ID
lattice_structure(p) = LATTICE_fcc_ID case('bcc')
case('bcc') lattice_structure(p) = LATTICE_bcc_ID
lattice_structure(p) = LATTICE_bcc_ID case('hex','hexagonal')
case('hex','hexagonal') lattice_structure(p) = LATTICE_hex_ID
lattice_structure(p) = LATTICE_hex_ID case('bct')
case('bct') lattice_structure(p) = LATTICE_bct_ID
lattice_structure(p) = LATTICE_bct_ID case('ort','orthorhombic')
case('ort','orthorhombic') lattice_structure(p) = LATTICE_ort_ID
lattice_structure(p) = LATTICE_ort_ID end select
end select
! case('trans_lattice_structure') ! case('trans_lattice_structure')
! select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) ! select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt))))
@ -1394,44 +1387,30 @@ end select
! trans_lattice_structure(section) = LATTICE_hex_ID ! trans_lattice_structure(section) = LATTICE_hex_ID
! end select ! end select
lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal)
lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal)
lattice_C66(1,3,p) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal)
lattice_C66(2,3,p) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal)
lattice_C66(3,3,p) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal)
lattice_C66(4,4,p) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal)
lattice_C66(5,5,p) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal)
lattice_C66(6,6,p) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal)
lattice_C66(1,1,section) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) lattice_trans_C66(1,1,p) = config_phase(p)%getFloat('c11_trans',defaultVal=0.0_pReal)
lattice_C66(1,2,section) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) lattice_trans_C66(1,2,p) = config_phase(p)%getFloat('c12_trans',defaultVal=0.0_pReal)
lattice_C66(1,3,section) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal) lattice_trans_C66(1,3,p) = config_phase(p)%getFloat('c13_trans',defaultVal=0.0_pReal)
lattice_C66(2,3,section) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal) lattice_trans_C66(2,2,p) = config_phase(p)%getFloat('c22_trans',defaultVal=0.0_pReal)
lattice_C66(3,3,section) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal) lattice_trans_C66(2,3,p) = config_phase(p)%getFloat('c23_trans',defaultVal=0.0_pReal)
lattice_C66(4,4,section) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal) lattice_trans_C66(3,3,p) = config_phase(p)%getFloat('c33_trans',defaultVal=0.0_pReal)
lattice_C66(5,5,section) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal) lattice_trans_C66(4,4,p) = config_phase(p)%getFloat('c44_trans',defaultVal=0.0_pReal)
lattice_C66(6,6,section) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal) lattice_trans_C66(5,5,p) = config_phase(p)%getFloat('c55_trans',defaultVal=0.0_pReal)
lattice_trans_C66(6,6,p) = config_phase(p)%getFloat('c66_trans',defaultVal=0.0_pReal)
CoverA(p) = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal)
CoverA_trans(p) = config_phase(p)%getFloat('c/a_trans',defaultVal=0.0_pReal)
a_fcc(p) = config_phase(p)%getFloat('a_fcc',defaultVal=0.0_pReal)
a_bcc(p) = config_phase(p)%getFloat('a_bcc',defaultVal=0.0_pReal)
! case ('c11_trans')
! lattice_trans_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c12_trans')
! lattice_trans_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c13_trans')
! lattice_trans_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c22_trans')
! lattice_trans_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c23_trans')
! lattice_trans_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c33_trans')
! lattice_trans_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c44_trans')
! lattice_trans_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c55_trans')
! lattice_trans_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c66_trans')
! lattice_trans_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt)
!
! case ('covera_ratio','c/a_ratio','c/a')
! CoverA(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('c/a_trans','c/a_martensite','c/a_mart')
! CoverA_trans(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('a_fcc')
! a_fcc(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('a_bcc')
! a_bcc(section) = IO_floatValue(line,chunkPos,2_pInt)
!
! case ('thermal_conductivity11') ! case ('thermal_conductivity11')
! lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) ! lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('thermal_conductivity22') ! case ('thermal_conductivity22')
@ -1450,73 +1429,40 @@ end select
! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) ! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T)
! lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) ! lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i)
! enddo ! enddo
! case ('specific_heat')
! lattice_specificHeat(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyformationenergy')
! lattice_vacancyFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancysurfaceenergy')
! lattice_vacancySurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyvolume')
! lattice_vacancyVol(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenformationenergy')
! lattice_hydrogenFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogensurfaceenergy')
! lattice_hydrogenSurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenvolume')
! lattice_hydrogenVol(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('mass_density')
! lattice_massDensity(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('reference_temperature')
! lattice_referenceTemperature(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('damage_diffusion11')
! lattice_DamageDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('damage_diffusion22')
! lattice_DamageDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('damage_diffusion33')
! lattice_DamageDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('damage_mobility')
! lattice_DamageMobility(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyflux_diffusion11')
! lattice_vacancyfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyflux_diffusion22')
! lattice_vacancyfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyflux_diffusion33')
! lattice_vacancyfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyflux_mobility11')
! lattice_vacancyfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyflux_mobility22')
! lattice_vacancyfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancyflux_mobility33')
! lattice_vacancyfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('porosity_diffusion11')
! lattice_PorosityDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('porosity_diffusion22')
! lattice_PorosityDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('porosity_diffusion33')
! lattice_PorosityDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('porosity_mobility')
! lattice_PorosityMobility(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenflux_diffusion11')
! lattice_hydrogenfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenflux_diffusion22')
! lattice_hydrogenfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenflux_diffusion33')
! lattice_hydrogenfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenflux_mobility11')
! lattice_hydrogenfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenflux_mobility22')
! lattice_hydrogenfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogenflux_mobility33')
! lattice_hydrogenfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('vacancy_eqcv')
! lattice_equilibriumVacancyConcentration(section) = IO_floatValue(line,chunkPos,2_pInt)
! case ('hydrogen_eqch')
! lattice_equilibriumHydrogenConcentration(section) = IO_floatValue(line,chunkPos,2_pInt)
! end select
! endif
! enddo
lattice_specificHeat(p) = config_phase(p)%getFloat( 'specific_heat',defaultVal=0.0_pReal)
lattice_vacancyFormationEnergy(p) = config_phase(p)%getFloat( 'vacancyformationenergy',defaultVal=0.0_pReal)
lattice_vacancySurfaceEnergy(p) = config_phase(p)%getFloat( 'vacancyvolume',defaultVal=0.0_pReal)
lattice_vacancyVol(p) = config_phase(p)%getFloat( 'vacancysurfaceenergy',defaultVal=0.0_pReal)
lattice_hydrogenFormationEnergy(p) = config_phase(p)%getFloat( 'hydrogenformationenergy',defaultVal=0.0_pReal)
lattice_hydrogenSurfaceEnergy(p) = config_phase(p)%getFloat( 'hydrogensurfaceenergy',defaultVal=0.0_pReal)
lattice_hydrogenVol(p) = config_phase(p)%getFloat( 'hydrogenvolume',defaultVal=0.0_pReal)
lattice_massDensity(p) = config_phase(p)%getFloat( 'mass_density',defaultVal=0.0_pReal)
lattice_referenceTemperature(p) = config_phase(p)%getFloat( 'reference_temperature',defaultVal=0.0_pReal)
lattice_DamageDiffusion33(1,1,p) = config_phase(p)%getFloat( 'damage_diffusion11',defaultVal=0.0_pReal)
lattice_DamageDiffusion33(2,2,p) = config_phase(p)%getFloat( 'damage_diffusion22',defaultVal=0.0_pReal)
lattice_DamageDiffusion33(3,3,p) = config_phase(p)%getFloat( 'damage_diffusion33',defaultVal=0.0_pReal)
lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal)
lattice_vacancyfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion11',defaultVal=0.0_pReal)
lattice_vacancyfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion22',defaultVal=0.0_pReal)
lattice_vacancyfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion33',defaultVal=0.0_pReal)
lattice_vacancyfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_mobility11',defaultVal=0.0_pReal)
lattice_vacancyfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_mobility22',defaultVal=0.0_pReal)
lattice_vacancyfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_mobility33',defaultVal=0.0_pReal)
lattice_PorosityDiffusion33(1,1,p) = config_phase(p)%getFloat( 'porosity_diffusion11',defaultVal=0.0_pReal)
lattice_PorosityDiffusion33(2,2,p) = config_phase(p)%getFloat( 'porosity_diffusion22',defaultVal=0.0_pReal)
lattice_PorosityDiffusion33(3,3,p) = config_phase(p)%getFloat( 'porosity_diffusion33',defaultVal=0.0_pReal)
lattice_PorosityMobility(p) = config_phase(p)%getFloat( 'porosity_mobility',defaultVal=0.0_pReal)
lattice_hydrogenfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion11',defaultVal=0.0_pReal)
lattice_hydrogenfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion22',defaultVal=0.0_pReal)
lattice_hydrogenfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion33',defaultVal=0.0_pReal)
lattice_hydrogenfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility11',defaultVal=0.0_pReal)
lattice_hydrogenfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility22',defaultVal=0.0_pReal)
lattice_hydrogenfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility33',defaultVal=0.0_pReal)
lattice_equilibriumVacancyConcentration(p) = config_phase(p)%getFloat( 'vacancy_eqcv',defaultVal=0.0_pReal)
lattice_equilibriumHydrogenConcentration(p) = config_phase(p)%getFloat( 'hydrogen_eqch',defaultVal=0.0_pReal)
enddo enddo
do i = 1_pInt,Nphases do i = 1_pInt,Nphases
if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) & if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) &
.and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a .and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a
@ -1682,16 +1628,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
myNtwin = lattice_fcc_Ntwin myNtwin = lattice_fcc_Ntwin
myNtrans = lattice_fcc_Ntrans myNtrans = lattice_fcc_Ntrans
myNcleavage = lattice_fcc_Ncleavage myNcleavage = lattice_fcc_Ncleavage
do i = 1_pInt,myNslip ! assign slip system vectors do i = 1_pInt,myNslip ! assign slip system vectors
sd(1:3,i) = lattice_fcc_systemSlip(1:3,i) sd(1:3,i) = lattice_fcc_systemSlip(1:3,i)
sn(1:3,i) = lattice_fcc_systemSlip(4:6,i) sn(1:3,i) = lattice_fcc_systemSlip(4:6,i)
enddo enddo
do i = 1_pInt,myNtwin ! assign twin system vectors and shears do i = 1_pInt,myNtwin ! assign twin system vectors and shears
td(1:3,i) = lattice_fcc_systemTwin(1:3,i) td(1:3,i) = lattice_fcc_systemTwin(1:3,i)
tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) tn(1:3,i) = lattice_fcc_systemTwin(4:6,i)
ts(i) = lattice_fcc_shearTwin(i) ts(i) = lattice_fcc_shearTwin(i)
enddo enddo
do i = 1_pInt, myNcleavage ! assign cleavage system vectors do i = 1_pInt, myNcleavage ! assign cleavage system vectors
cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i)) cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i))
cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i)) cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
@ -1699,16 +1645,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
! Phase transformation ! Phase transformation
select case(trans_lattice_structure(myPhase)) select case(trans_lattice_structure(myPhase))
case (LATTICE_bcc_ID) ! fcc to bcc transformation case (LATTICE_bcc_ID) ! fcc to bcc transformation
do i = 1_pInt,myNtrans do i = 1_pInt,myNtrans
Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation
lattice_fccTobcc_systemTrans(4,i)*INRAD) lattice_fccTobcc_systemTrans(4,i)*INRAD)
Btr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system Btr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system
lattice_fccTobcc_bainRot(4,i)*INRAD) lattice_fccTobcc_bainRot(4,i)*INRAD)
xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal) xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal)
ytr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal) ytr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal)
ztr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(7:9,i),pReal) ztr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(7:9,i),pReal)
Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation
if ((a_fcc > 0.0_pReal) .and. (a_bcc > 0.0_pReal)) then if ((a_fcc > 0.0_pReal) .and. (a_bcc > 0.0_pReal)) then
Utr(1:3,1:3,i) = (a_bcc/a_fcc)*math_tensorproduct33(xtr(1:3,i), xtr(1:3,i)) + & Utr(1:3,1:3,i) = (a_bcc/a_fcc)*math_tensorproduct33(xtr(1:3,i), xtr(1:3,i)) + &
sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct33(ytr(1:3,i), ytr(1:3,i)) + & sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct33(ytr(1:3,i), ytr(1:3,i)) + &