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trans systems now handled centrally 

remove inactive (= untested) definitions.
This commit is contained in:
Martin Diehl 2018-12-22 07:49:52 +01:00
parent e6d5992bb4
commit e083520c73
2 changed files with 150 additions and 319 deletions
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430
src/lattice.f90
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@ -32,18 +32,13 @@ module lattice
real(pReal), allocatable, dimension(:,:,:,:), protected, public :: &
lattice_Sslip_v, & !< Mandel notation of lattice_Sslip
lattice_Scleavage_v, & !< Mandel notation of lattice_Scleavege
lattice_Qtrans, & !< Total rotation: Q = R*B
lattice_Strans !< Eigendeformation tensor for phase transformation
lattice_Scleavage_v !< Mandel notation of lattice_Scleavege
real(pReal), allocatable, dimension(:,:,:), protected, public :: &
lattice_sn, & !< normal direction of slip system
lattice_st, & !< sd x sn
lattice_sd !< slip direction of slip system
real(pReal), allocatable, dimension(:,:), protected, private :: &
lattice_shearTrans !< characteristic transformation shear
integer(pInt), allocatable, dimension(:), protected, public :: &
lattice_NnonSchmid !< total # of non-Schmid contributions for each structure
! END DEPRECATED
@ -70,7 +65,7 @@ module lattice
LATTICE_FCC_NCLEAVAGE = sum(LATTICE_FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
real(pReal), dimension(3+3,LATTICE_FCC_NSLIP), parameter, private :: &
LATTICE_fcc_systemSlip = reshape(real([&
LATTICE_FCC_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal ! SCHMID-BOAS notation
0, 1,-1, 1, 1, 1, & ! B2
-1, 0, 1, 1, 1, 1, & ! B4
@ -116,22 +111,6 @@ module lattice
character(len=*), dimension(1), parameter, public :: LATTICE_FCC_TWINFAMILY_NAME = &
['<-2 1 1>{1 1 1}']
real(pReal), dimension(3+3,LATTICE_FCC_NTRANS), parameter, private :: &
LATTICE_fccTohex_systemTrans = reshape(real( [&
-2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, &
1, 1,-2, 1, 1, 1, &
2,-1, 1, -1,-1, 1, &
-1, 2, 1, -1,-1, 1, &
-1,-1,-2, -1,-1, 1, &
-2,-1,-1, 1,-1,-1, &
1, 2,-1, 1,-1,-1, &
1,-1, 2, 1,-1,-1, &
2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 &
],pReal),shape(LATTICE_FCCTOHEX_SYSTEMTRANS))
integer(pInt), dimension(2_pInt,LATTICE_FCC_NTWIN), parameter, public :: &
LATTICE_FCC_TWINNUCLEATIONSLIPPAIR = reshape(int( [&
@ -185,95 +164,6 @@ module lattice
!<11: crossing btw one {110} and one {111} plane
!<12: collinear btw one {110} and one {111} plane
real(pReal), dimension(LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_fccTohex_shearTrans = sqrt(1.0_pReal/8.0_pReal)
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_FCCTOBCC_SYSTEMTRANS = reshape([&
0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
0.0, 1.0, 0.0, -10.26, &
0.0, 0.0, 1.0, 10.26, &
0.0, 0.0, 1.0, -10.26, &
1.0, 0.0, 0.0, 10.26, &
1.0, 0.0, 0.0, -10.26, &
0.0, 0.0, 1.0, 10.26, &
0.0, 0.0, 1.0, -10.26, &
1.0, 0.0, 0.0, 10.26, &
1.0, 0.0, 0.0, -10.26, &
0.0, 1.0, 0.0, 10.26, &
0.0, 1.0, 0.0, -10.26 &
],shape(LATTICE_FCCTOBCC_SYSTEMTRANS))
integer(pInt), dimension(9,LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_FCCTOBCC_BAINVARIANT = reshape(int( [&
1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0 &
],pInt),shape(LATTICE_FCCTOBCC_BAINVARIANT))
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_FCCTOBCC_BAINROT = reshape([&
1.0, 0.0, 0.0, 45.0, & ! Rotate fcc austensite to bain variant
1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0 &
],shape(LATTICE_FCCTOBCC_BAINROT))
real(pReal), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter, private :: & ! Matrix for projection of shear from slip system to fault-band (twin) systems
LATTICE_FCCTOBCC_PROJECTIONTRANS = reshape(real([& ! For ns = nt = nr
0, 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
-1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 1,-1, 0, 0, 0, 0, 0, 0, &
0, 0, 0, -1, 0, 1, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 1,-1, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 1,-1, 0, 0, 0, &
0, 0, 0, 0, 0, 0, -1, 0, 1, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 1,-1, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1,-1, &
0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 1,-1, 0 &
],pReal),shape(LATTICE_FCCTOBCC_PROJECTIONTRANS),order=[2,1])
real(pReal), parameter, private :: &
LATTICE_fccTobcc_projectionTransFactor = sqrt(3.0_pReal/4.0_pReal)
real(pReal), parameter, public :: &
LATTICE_fccTobcc_shearCritTrans = 0.0224
integer(pInt), dimension(2_pInt,LATTICE_fcc_Ntrans), parameter, public :: &
LATTICE_FCCTOBCC_TRANSNUCLEATIONTWINPAIR = reshape(int( [&
4, 7, &
1, 10, &
1, 4, &
7, 10, &
2, 8, &
5, 11, &
8, 11, &
2, 5, &
6, 12, &
3, 9, &
3, 12, &
6, 9 &
],pInt),shape(LATTICE_FCCTOBCC_TRANSNUCLEATIONTWINPAIR))
real(pReal), dimension(3+3,LATTICE_fcc_Ncleavage), parameter, private :: &
LATTICE_fcc_systemCleavage = reshape(real([&
! Cleavage direction Plane normal
@ -332,31 +222,6 @@ module lattice
1,-1, 1, -1, 1, 2, &
-1, 1, 1, 1,-1, 2, &
1, 1, 1, 1, 1,-2 &
! Slip system <111>{123}
! 1, 1,-1, 1, 2, 3, &
! 1,-1, 1, -1, 2, 3, &
! -1, 1, 1, 1,-2, 3, &
! 1, 1, 1, 1, 2,-3, &
! 1,-1, 1, 1, 3, 2, &
! 1, 1,-1, -1, 3, 2, &
! 1, 1, 1, 1,-3, 2, &
! -1, 1, 1, 1, 3,-2, &
! 1, 1,-1, 2, 1, 3, &
! 1,-1, 1, -2, 1, 3, &
! -1, 1, 1, 2,-1, 3, &
! 1, 1, 1, 2, 1,-3, &
! 1,-1, 1, 2, 3, 1, &
! 1, 1,-1, -2, 3, 1, &
! 1, 1, 1, 2,-3, 1, &
! -1, 1, 1, 2, 3,-1, &
! -1, 1, 1, 3, 1, 2, &
! 1, 1, 1, -3, 1, 2, &
! 1, 1,-1, 3,-1, 2, &
! 1,-1, 1, 3, 1,-2, &
! -1, 1, 1, 3, 2, 1, &
! 1, 1, 1, -3, 2, 1, &
! 1, 1,-1, 3,-2, 1, &
! 1,-1, 1, 3, 2,-1 &
],pReal),shape(LATTICE_BCC_SYSTEMSLIP))
character(len=*), dimension(2), parameter, public :: LATTICE_BCC_SLIPFAMILY_NAME = &
@ -581,12 +446,9 @@ module lattice
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 &
!
],pInt),shape(LATTICE_HEX_INTERACTIONSLIPSLIP),order=[2,1]) !< Slip--slip interaction types for hex (onion peel naming scheme)
real(pReal), dimension(4+4,LATTICE_hex_Ncleavage), parameter, private :: &
LATTICE_hex_systemCleavage = reshape(real([&
! Cleavage direction Plane normal
@ -755,9 +617,9 @@ module lattice
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,169,170,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 &
],pInt),[lattice_bct_Nslip,lattice_bct_Nslip],order=[2,1])
!--------------------------------------------------------------------------------------------------
! isotropic
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
@ -774,6 +636,7 @@ module lattice
1, 0, 0, 0, 0, 1 &
],pReal),[ 3_pInt + 3_pInt,LATTICE_iso_Ncleavage])
!--------------------------------------------------------------------------------------------------
! orthorhombic
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
@ -795,19 +658,16 @@ module lattice
LATTICE_maxNslip = max(LATTICE_FCC_NSLIP,LATTICE_BCC_NSLIP,LATTICE_HEX_NSLIP, &
LATTICE_bct_Nslip), & !< max # of slip systems over lattice structures
LATTICE_maxNnonSchmid = LATTICE_bcc_NnonSchmid, & !< max # of non-Schmid contributions over lattice structures
LATTICE_maxNtrans = LATTICE_fcc_Ntrans, & !< max # of transformation systems over lattice structures
LATTICE_maxNcleavage = max(LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, &
LATTICE_hex_Ncleavage, &
LATTICE_iso_Ncleavage,LATTICE_ort_Ncleavage), & !< max # of cleavage systems over lattice structures
LATTICE_maxNinteraction = 182_pInt
!END DEPRECATED
real(pReal), dimension(:,:,:), allocatable, private :: &
temp66
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
lattice_C3333, lattice_trans_C3333
lattice_C3333
real(pReal), dimension(:), allocatable, public, protected :: &
lattice_mu, lattice_nu
@ -860,6 +720,8 @@ module lattice
LATTICE_hex_ID, &
lattice_SchmidMatrix_slip, &
lattice_SchmidMatrix_twin, &
lattice_SchmidMatrix_trans, &
lattice_SchmidMatrix_cleavage, &
lattice_nonSchmidMatrix, &
lattice_interaction_SlipSlip, &
lattice_interaction_TwinTwin, &
@ -896,10 +758,8 @@ subroutine lattice_init
integer(pInt) :: i,p
real(pReal), dimension(:), allocatable :: &
temp, &
CoverA, & !< c/a ratio for low symmetry type lattice
CoverA_trans, & !< c/a ratio for transformed hex type lattice
a_fcc, & !< lattice parameter a for fcc austenite
a_bcc !< lattice paramater a for bcc martensite
CoverA !< c/a ratio for low symmetry type lattice
write(6,'(/,a)') ' <<<+- lattice init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
@ -910,9 +770,8 @@ subroutine lattice_init
allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
allocate(temp66(6,6,Nphases), source=0.0_pReal)
allocate(lattice_C3333(3,3,3,3,Nphases), source=0.0_pReal)
allocate(lattice_trans_C3333(3,3,3,3,Nphases), source=0.0_pReal)
allocate(lattice_thermalExpansion33 (3,3,3,Nphases), source=0.0_pReal) ! constant, linear, quadratic coefficients
allocate(lattice_thermalConductivity33 (3,3,Nphases), source=0.0_pReal)
allocate(lattice_damageDiffusion33 (3,3,Nphases), source=0.0_pReal)
@ -948,14 +807,8 @@ subroutine lattice_init
allocate(lattice_Scleavage_v(6,3,lattice_maxNslip,Nphases),source=0.0_pReal)
allocate(lattice_NcleavageSystem(lattice_maxNcleavageFamily,Nphases),source=0_pInt)
allocate(lattice_shearTrans(lattice_maxNtrans,Nphases),source=0.0_pReal)
allocate(lattice_Qtrans(3,3,lattice_maxNtrans,Nphases),source=0.0_pReal)
allocate(lattice_Strans(3,3,lattice_maxNtrans,Nphases),source=0.0_pReal)
allocate(CoverA(Nphases),source=0.0_pReal)
allocate(CoverA_trans(Nphases),source=0.0_pReal)
allocate(a_fcc(Nphases),source=0.0_pReal)
allocate(a_bcc(Nphases),source=0.0_pReal)
allocate(lattice_sd(3,lattice_maxNslip,Nphases),source=0.0_pReal)
allocate(lattice_st(3,lattice_maxNslip,Nphases),source=0.0_pReal)
@ -998,20 +851,8 @@ subroutine lattice_init
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)
temp66(1,1,p) = config_phase(p)%getFloat('c11_trans',defaultVal=0.0_pReal)
temp66(1,2,p) = config_phase(p)%getFloat('c12_trans',defaultVal=0.0_pReal)
temp66(1,3,p) = config_phase(p)%getFloat('c13_trans',defaultVal=0.0_pReal)
temp66(2,2,p) = config_phase(p)%getFloat('c22_trans',defaultVal=0.0_pReal)
temp66(2,3,p) = config_phase(p)%getFloat('c23_trans',defaultVal=0.0_pReal)
temp66(3,3,p) = config_phase(p)%getFloat('c33_trans',defaultVal=0.0_pReal)
temp66(4,4,p) = config_phase(p)%getFloat('c44_trans',defaultVal=0.0_pReal)
temp66(5,5,p) = config_phase(p)%getFloat('c55_trans',defaultVal=0.0_pReal)
temp66(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)
lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal)
lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal)
@ -1062,7 +903,7 @@ subroutine lattice_init
.and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a
if ((CoverA(i) > 2.0_pReal) &
.and. lattice_structure(i) == LATTICE_bct_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a
call lattice_initializeStructure(i, CoverA(i), CoverA_trans(i), a_fcc(i), a_bcc(i))
call lattice_initializeStructure(i, CoverA(i))
enddo
end subroutine lattice_init
@ -1071,7 +912,7 @@ end subroutine lattice_init
!--------------------------------------------------------------------------------------------------
!> @brief !!!!!!!DEPRECTATED!!!!!!
!--------------------------------------------------------------------------------------------------
subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
subroutine lattice_initializeStructure(myPhase,CoverA)
use prec, only: &
tol_math_check
use math, only: &
@ -1094,30 +935,18 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
implicit none
integer(pInt), intent(in) :: myPhase
real(pReal), intent(in) :: &
CoverA, &
CoverA_trans, &
a_fcc, &
a_bcc
CoverA
real(pReal), dimension(3) :: &
sdU, snU, &
np, nn
real(pReal), dimension(3,3) :: &
sstr, sdtr, sttr
real(pReal), dimension(3,lattice_maxNslip) :: &
sd, sn
real(pReal), dimension(3,3,2,lattice_maxNnonSchmid,lattice_maxNslip) :: &
sns
real(pReal), dimension(lattice_maxNtrans) :: &
trs
real(pReal), dimension(3,lattice_maxNtrans) :: &
xtr, ytr, ztr
real(pReal), dimension(3,3,lattice_maxNtrans) :: &
Rtr, Utr, Btr, Qtr, Str
integer(pInt) :: &
i,j, &
myNslip, myNtrans, myNcleavage
real(pReal) :: c11bar, c12bar, c13bar, c14bar, c33bar, c44bar, A, B
j, i, &
myNslip, myNcleavage
lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),&
lattice_C66(1:6,1:6,myPhase))
@ -1138,44 +967,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
enddo
! Elasticity matrices for transformed phase
select case(lattice_structure(myPhase))
case (LATTICE_fcc_ID)
select case(trans_lattice_structure(myPhase))
case (LATTICE_bcc_ID)
lattice_trans_C3333(1:3,1:3,1:3,1:3,myPhase) = lattice_C3333(1:3,1:3,1:3,1:3,myPhase)
temp66(1:6,1:6,myPhase) = math_Mandel3333to66(lattice_trans_C3333(1:3,1:3,1:3,1:3,myPhase))
do i = 1_pInt, 6_pInt
if (abs(temp66(i,i,myPhase))<tol_math_check) &
call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip" in fcc-->bcc transformation')
enddo
case (LATTICE_hex_ID)
c11bar = (lattice_C66(1,1,myPhase) + lattice_C66(1,2,myPhase) + 2.0_pReal*lattice_C66(4,4,myPhase))/2.0_pReal
c12bar = (lattice_C66(1,1,myPhase) + 5.0_pReal*lattice_C66(1,2,myPhase) - 2.0_pReal*lattice_C66(4,4,myPhase))/6.0_pReal
c33bar = (lattice_C66(1,1,myPhase) + 2.0_pReal*lattice_C66(1,2,myPhase) + 4.0_pReal*lattice_C66(4,4,myPhase))/3.0_pReal
c13bar = (lattice_C66(1,1,myPhase) + 2.0_pReal*lattice_C66(1,2,myPhase) - 2.0_pReal*lattice_C66(4,4,myPhase))/3.0_pReal
c44bar = (lattice_C66(1,1,myPhase) - lattice_C66(1,2,myPhase) + lattice_C66(4,4,myPhase))/3.0_pReal
c14bar = (lattice_C66(1,1,myPhase) - lattice_C66(1,2,myPhase) - 2.0_pReal*lattice_C66(4,4,myPhase)) &
/(3.0_pReal*sqrt(2.0_pReal))
A = c14bar**(2.0_pReal)/c44bar
B = c14bar**(2.0_pReal)/(0.5_pReal*(c11bar - c12bar))
temp66(1,1,myPhase) = c11bar - A
temp66(1,2,myPhase) = c12bar + A
temp66(1,3,myPhase) = c13bar
temp66(3,3,myPhase) = c33bar
temp66(4,4,myPhase) = c44bar - B
temp66(1:6,1:6,myPhase) = lattice_symmetrizeC66(trans_lattice_structure(myPhase),&
temp66(1:6,1:6,myPhase))
lattice_trans_C3333(1:3,1:3,1:3,1:3,myPhase) = math_Voigt66to3333(temp66(1:6,1:6,myPhase))
temp66(1:6,1:6,myPhase) = math_Mandel3333to66(lattice_trans_C3333(1:3,1:3,1:3,1:3,myPhase))
do i = 1_pInt, 6_pInt
if (abs(temp66(i,i,myPhase))<tol_math_check) &
call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip" in fcc-->hex transformation')
enddo
end select
end select
forall (i = 1_pInt:3_pInt) &
lattice_thermalExpansion33 (1:3,1:3,i,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
lattice_thermalExpansion33 (1:3,1:3,i,myPhase))
@ -1195,7 +986,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
lattice_hydrogenfluxMobility33 (1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
lattice_hydrogenfluxMobility33 (1:3,1:3,myPhase))
myNslip = 0_pInt
myNtrans = 0_pInt
myNcleavage = 0_pInt
select case(lattice_structure(myPhase))
@ -1203,7 +993,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
! fcc
case (LATTICE_fcc_ID)
myNslip = LATTICE_FCC_NSLIP
myNtrans = lattice_fcc_Ntrans
myNcleavage = lattice_fcc_Ncleavage
lattice_NslipSystem (1:lattice_maxNslipFamily,myPhase) = lattice_fcc_NslipSystem
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_fcc_NcleavageSystem
@ -1217,51 +1006,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
sn(1:3,i) = lattice_fcc_systemSlip(4:6,i)
enddo
! Phase transformation
select case(trans_lattice_structure(myPhase))
case (LATTICE_bcc_ID) ! fcc to bcc transformation
do i = 1_pInt,myNtrans
Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation
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
lattice_fccTobcc_bainRot(4,i)*INRAD)
xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,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)
Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation
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)) + &
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(ztr(1:3,i), ztr(1:3,i))
endif
Qtr(1:3,1:3,i) = math_mul33x33(Rtr(1:3,1:3,i), Btr(1:3,1:3,i))
Str(1:3,1:3,i) = math_mul33x33(Rtr(1:3,1:3,i), Utr(1:3,1:3,i)) - MATH_I3
enddo
case (LATTICE_hex_ID)
sstr(1:3,1:3) = MATH_I3
sstr(1,3) = sqrt(2.0_pReal)/4.0_pReal
sdtr(1:3,1:3) = MATH_I3
if (CoverA_trans > 1.0_pReal .and. CoverA_trans < 2.0_pReal) then
sdtr(3,3) = CoverA_trans/sqrt(8.0_pReal/3.0_pReal)
endif
sttr = math_mul33x33(sdtr, sstr)
do i = 1_pInt,myNtrans
xtr(1:3,i) = lattice_fccTohex_systemTrans(1:3,i)/norm2(lattice_fccTohex_systemTrans(1:3,i))
ztr(1:3,i) = lattice_fccTohex_systemTrans(4:6,i)/norm2(lattice_fccTohex_systemTrans(4:6,i))
ytr(1:3,i) = -math_crossproduct(xtr(1:3,i), ztr(1:3,i))
Rtr(1:3,1,i) = xtr(1:3,i)
Rtr(1:3,2,i) = ytr(1:3,i)
Rtr(1:3,3,i) = ztr(1:3,i)
Qtr(1:3,1:3,i) = Rtr(1:3,1:3,i)
Str(1:3,1:3,i) = math_mul33x33(Rtr(1:3,1:3,i), math_mul33x33(sttr, transpose(Rtr(1:3,1:3,i))))
Str(1:3,1:3,i) = Str(1:3,1:3,i) - MATH_I3
trs(i) = lattice_fccTohex_shearTrans(i)
enddo
case default
Qtr = 0.0_pReal
Str = 0.0_pReal
end select
!--------------------------------------------------------------------------------------------------
! bcc
@ -1378,11 +1122,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
math_Mandel33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase)))
enddo
enddo
do i = 1_pInt,myNtrans
lattice_Qtrans(1:3,1:3,i,myPhase) = Qtr(1:3,1:3,i)
lattice_Strans(1:3,1:3,i,myPhase) = Str(1:3,1:3,i)
lattice_shearTrans(i,myPhase) = trs(i)
enddo
do i = 1_pInt,myNcleavage ! store slip system vectors and Schmid matrix for my structure
do j = 1_pInt,3_pInt
@ -1830,7 +1569,7 @@ function lattice_C66_trans(Ntrans,C_parent66, &
call IO_error(135_pInt,el=i,ext_msg='matrix diagonal "el"ement in transformation')
enddo
C_target_unrotated = math_Mandel66to3333(C_target_unrotated66)
call lattice_Trans(Q,S,Ntrans,CoverA_trans,a_fcc,a_bcc)
call buildTransformationSystem(Q,S,Ntrans,CoverA_trans,a_fcc,a_bcc)
do i = 1, sum(Ntrans)
lattice_C66_trans(1:6,1:6,i) = math_Mandel3333to66(math_rotate_forward3333(C_target_unrotated,Q(1:3,1:3,i)))
@ -2463,6 +2202,38 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
end function lattice_SchmidMatrix_twin
!--------------------------------------------------------------------------------------------------
!> @brief Schmid matrix for twinning
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc) result(SchmidMatrix)
use prec, only: &
tol_math_check
use IO, only: &
IO_error
use math, only: &
math_trace33, &
math_tensorproduct33
implicit none
integer(pInt), dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
integer(pInt) :: i
character(len=*), intent(in) :: &
structure_target !< lattice structure
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
real(pReal) :: a_bcc, a_fcc
! ToDo: Error checking!!!!!!!!!!!!!!!!!!!
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
end function lattice_SchmidMatrix_trans
!--------------------------------------------------------------------------------------------------
!> @brief Schmid matrix for cleavage
!> details only active cleavage systems are considered
@ -2680,12 +2451,16 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
end function buildCoordinateSystem
!--------------------------------------------------------------------------------------------------
!> @brief Helper function to define transformation systems
! Needed for Schmid_trans + C66_trans
! ToDo: completely untested and uncommented
! Needed to calculate Schmid matrix and rotated stiffness matrices.
! @details: set c/a = 0.0 for fcc -> bcc transformation
! set a_bcc = 0.0 for fcc -> bcc transformation
!--------------------------------------------------------------------------------------------------
subroutine lattice_Trans(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
use prec, only: &
dEq0
use math, only: &
math_crossproduct, &
math_tensorproduct33, &
@ -2701,30 +2476,93 @@ subroutine lattice_Trans(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
integer(pInt), dimension(:), intent(in) :: &
Ntrans
real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: &
S, Q
real(pReal), intent(in), optional :: &
cOverA, &
a_fcc, &
a_bcc
Q, & !< Total rotation: Q = R*B
S !< Eigendeformation tensor for phase transformation
real(pReal), intent(in) :: &
cOverA, & !< c/a for target hex structure
a_bcc, & !< lattice parameter a for target bcc structure
a_fcc !< lattice parameter a for parent fcc structure
real(pReal), dimension(3,3) :: &
R, &
U, & ! Bain deformation
B, &
R, & !< Pitsch rotation
U, & !< Bain deformation
B, & !< Rotation of fcc to Bain coordinate system
ss, sd
real(pReal), dimension(3) :: &
x, y, z
integer(pInt) :: &
i
real(pReal), dimension(3+3,LATTICE_FCC_NTRANS), parameter :: &
LATTICE_FCCTOHEX_SYSTEMTRANS = reshape(real( [&
-2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, &
1, 1,-2, 1, 1, 1, &
2,-1, 1, -1,-1, 1, &
-1, 2, 1, -1,-1, 1, &
-1,-1,-2, -1,-1, 1, &
-2,-1,-1, 1,-1,-1, &
1, 2,-1, 1,-1,-1, &
1,-1, 2, 1,-1,-1, &
2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 &
],pReal),shape(LATTICE_FCCTOHEX_SYSTEMTRANS))
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter :: &
LATTICE_FCCTOBCC_SYSTEMTRANS = reshape([&
0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
0.0, 1.0, 0.0, -10.26, &
0.0, 0.0, 1.0, 10.26, &
0.0, 0.0, 1.0, -10.26, &
1.0, 0.0, 0.0, 10.26, &
1.0, 0.0, 0.0, -10.26, &
0.0, 0.0, 1.0, 10.26, &
0.0, 0.0, 1.0, -10.26, &
1.0, 0.0, 0.0, 10.26, &
1.0, 0.0, 0.0, -10.26, &
0.0, 1.0, 0.0, 10.26, &
0.0, 1.0, 0.0, -10.26 &
],shape(LATTICE_FCCTOBCC_SYSTEMTRANS))
integer(pInt), dimension(9,LATTICE_fcc_Ntrans), parameter :: &
LATTICE_FCCTOBCC_BAINVARIANT = reshape(int( [&
1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0 &
],pInt),shape(LATTICE_FCCTOBCC_BAINVARIANT))
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter :: &
LATTICE_FCCTOBCC_BAINROT = reshape([&
1.0, 0.0, 0.0, 45.0, & ! Rotate fcc austensite to bain variant
1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0 &
],shape(LATTICE_FCCTOBCC_BAINROT))
if (size(Ntrans) < 1_pInt .or. size(Ntrans) > 1_pInt) print*, 'mist'
if (present(a_fcc) .and. present(a_bcc)) then ! fcc -> bcc transformation
if ( a_fcc <= 0.0_pReal .or. a_bcc <= 0.0_pReal) print*, 'mist'
if (a_bcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc transformation
if (a_bcc <= 0.0_pReal) print*, 'mist'
do i = 1_pInt,sum(Ntrans)
R = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation
R = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), &
lattice_fccTobcc_systemTrans(4,i)*INRAD)
B = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system
B = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), &
lattice_fccTobcc_bainRot(4,i)*INRAD)
x = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal)
y = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal)
@ -2736,7 +2574,7 @@ subroutine lattice_Trans(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
Q(1:3,1:3,i) = math_mul33x33(R,B)
S(1:3,1:3,i) = math_mul33x33(R,U) - MATH_I3
enddo
elseif (present(cOverA)) then
elseif (cOverA > 0.0_pReal .and. dEq0(a_bcc)) then ! fcc -> hex transformation
ss = MATH_I3
sd = MATH_I3
ss(1,3) = sqrt(2.0_pReal)/4.0_pReal
@ -2750,10 +2588,10 @@ subroutine lattice_Trans(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
Q(1:3,1,i) = x
Q(1:3,2,i) = y
Q(1:3,3,i) = z
S(1:3,1:3,i) = math_mul33x33(Q(1:3,1:3,i), math_mul33x33(math_mul33x33(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3
S(1:3,1:3,i) = math_mul33x33(Q(1:3,1:3,i), math_mul33x33(math_mul33x33(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only
enddo
endif
end subroutine lattice_Trans
end subroutine buildTransformationSystem
end module lattice

29
src/plastic_dislotwin.f90
View File

@ -108,7 +108,7 @@ module plastic_dislotwin
integer(pInt), dimension(:,:), allocatable :: &
fcc_twinNucleationSlipPair ! ToDo: Better name? Is also use for trans
real(pReal), dimension(:,:), allocatable :: &
forestProjectionEdge, &
forestProjection, &
C66
real(pReal), dimension(:,:,:), allocatable :: &
Schmid_trans, &
@ -305,7 +305,7 @@ subroutine plastic_dislotwin_init
prm%Schmid_slip = lattice_SchmidMatrix_slip(prm%Nslip,structure(1:3),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%forestProjectionEdge= lattice_forestProjection (prm%Nslip,structure(1:3),&
prm%forestProjection = lattice_forestProjection (prm%Nslip,structure(1:3),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%interaction_SlipSlip = lattice_interaction_SlipSlip(prm%Nslip, &
@ -323,7 +323,7 @@ subroutine plastic_dislotwin_init
prm%B = config%getFloats('b', requiredShape=shape(prm%Nslip), &
defaultVal=[(0.0_pReal, i=1,size(prm%Nslip))])
prm%tau_peierls = config%getFloats('tau_peierls',requiredShape=shape(prm%Nslip), &
defaultVal=[(0.0_pReal, i=1,size(prm%Nslip))])
defaultVal=[(0.0_pReal, i=1,size(prm%Nslip))]) ! Deprecated
prm%CEdgeDipMinDistance = config%getFloat('cedgedipmindistance')
@ -423,6 +423,12 @@ subroutine plastic_dislotwin_init
config%getFloat('a_bcc', defaultVal=0.0_pReal), &
config%getFloat('a_fcc', defaultVal=0.0_pReal))
prm%Schmid_trans = lattice_SchmidMatrix_trans(prm%Ntrans, &
config%getString('trans_lattice_structure'), &
0.0_pReal, &
config%getFloat('a_bcc', defaultVal=0.0_pReal), &
config%getFloat('a_fcc', defaultVal=0.0_pReal))
if (lattice_structure(p) /= LATTICE_fcc_ID) then
prm%Ndot0_trans = config%getFloats('ndot0_trans')
prm%Ndot0_trans = math_expand(prm%Ndot0_trans,prm%Ntrans)
@ -470,7 +476,7 @@ subroutine plastic_dislotwin_init
prm%D0 = config%getFloat('d0')
prm%Qsd = config%getFloat('qsd')
prm%SolidSolutionStrength = config%getFloat('solidsolutionstrength')
prm%SolidSolutionStrength = config%getFloat('solidsolutionstrength') ! Deprecated
if (config%keyExists('dipoleformationfactor')) call IO_error(1,ext_msg='use /nodipoleformation/')
prm%dipoleformation = .not. config%keyExists('/nodipoleformation/')
prm%sbVelocity = config%getFloat('shearbandvelocity',defaultVal=0.0_pReal)
@ -615,19 +621,6 @@ subroutine plastic_dislotwin_init
plasticState(p)%state (offset_slip+1:offset_slip+plasticState(p)%nslip,1:NipcMyPhase)
! DEPRECATED BEGIN
allocate(prm%Schmid_trans(3,3,prm%totalNtrans),source = 0.0_pReal)
i = 0_pInt
transFamiliesLoop: do f = 1_pInt,size(prm%Ntrans,1)
index_myFamily = sum(prm%Ntrans(1:f-1_pInt)) ! index in truncated trans system list
transSystemsLoop: do j = 1_pInt,prm%Ntrans(f)
i = i + 1_pInt
prm%Schmid_trans(1:3,1:3,i) = lattice_Strans(1:3,1:3,sum(lattice_Ntranssystem(1:f-1,p))+j,p)
enddo transSystemsLoop
enddo transFamiliesLoop
! DEPRECATED END
startIndex=1_pInt
endIndex=prm%totalNslip
stt%rhoEdge=>plasticState(p)%state(startIndex:endIndex,:)
@ -793,7 +786,7 @@ subroutine plastic_dislotwin_microstructure(temperature,ipc,ip,el)
forall (i = 1_pInt:prm%totalNslip) &
mse%invLambdaSlip(i,of) = &
sqrt(dot_product((stt%rhoEdge(1_pInt:prm%totalNslip,of)+stt%rhoEdgeDip(1_pInt:prm%totalNslip,of)),&
prm%forestProjectionEdge(1:prm%totalNslip,i)))/prm%CLambdaSlip(i)
prm%forestProjection(1:prm%totalNslip,i)))/prm%CLambdaSlip(i)
!* 1/mean free distance between 2 twin stacks from different systems seen by a moving dislocation
!$OMP CRITICAL (evilmatmul)