223031012
/
DAMASK_EICMD
mirror of https://github.com/achalhp/DAMASK_EICMD.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity

more systematic handling of bcc/hcp case

This commit is contained in:
Martin Diehl 2022-01-26 22:49:11 +01:00
parent d9f96bc0ec
commit 8ceab5326f
1 changed files with 20 additions and 19 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

35
src/lattice.f90
View File

@ -528,22 +528,22 @@ end function lattice_C66_twin
!> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation !> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_C66_trans(Ntrans,C_parent66,lattice_target, & function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
cOverA_trans,a_bcc,a_fcc) cOverA_trans,a_fcc,a_bcc)
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol) character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
real(pReal), dimension(6,6), intent(in) :: C_parent66 real(pReal), dimension(6,6), intent(in) :: C_parent66
real(pReal), optional, intent(in) :: a_bcc, a_fcc, cOverA_trans
real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66 real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S
type(rotation) :: R type(rotation) :: R
real(pReal) :: a_bcc, a_fcc, cOverA_trans
integer :: i integer :: i
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation ! elasticity matrix of the target phase in cube orientation
if (lattice_target == 'hP') then if (lattice_target == 'hP' .and. present(cOverA_trans)) then
! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19) ! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19)
! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48) ! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48)
if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) & if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) &
@ -562,7 +562,7 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
C_target_unrotated66(3,3) = C_bar66(3,3) C_target_unrotated66(3,3) = C_bar66(3,3)
C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2))) C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP') C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP')
elseif (lattice_target == 'cI') then elseif (lattice_target == 'cI' .and. present(a_fcc) .and. present(a_bcc)) then
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) & if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target)) call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target))
C_target_unrotated66 = C_parent66 C_target_unrotated66 = C_parent66
@ -1484,26 +1484,27 @@ end function lattice_SchmidMatrix_twin
!> @brief Schmid matrix for transformation !> @brief Schmid matrix for transformation
!> details only active twin systems are considered !> details only active twin systems are considered
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_bcc,a_fcc) result(SchmidMatrix) function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_fcc,a_bcc) result(SchmidMatrix)
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol) character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
real(pReal), intent(in) :: cOverA !< c/a ratio real(pReal), optional, intent(in) :: cOverA, a_bcc, a_fcc
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
real(pReal) :: a_bcc, a_fcc
if (lattice_target /= 'cI' .and. lattice_target /= 'hP') &
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
if (lattice_target == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) & if (lattice_target == 'hP' .and. present(cOverA)) then
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target)) call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA)
if (lattice_target == 'cI' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) & else if (lattice_target == 'cI' .and. present(a_fcc) .and. present(a_bcc)) then
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target)) call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_fcc=a_fcc,a_bcc=a_bcc)
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc) else
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
end if
end function lattice_SchmidMatrix_trans end function lattice_SchmidMatrix_trans
@ -1971,7 +1972,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: & real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: &
Q, & !< Total rotation: Q = R*B Q, & !< Total rotation: Q = R*B
S !< Eigendeformation tensor for phase transformation S !< Eigendeformation tensor for phase transformation
real(pReal), intent(in) :: & real(pReal), optional, intent(in) :: &
cOverA, & !< c/a for target hex lattice cOverA, & !< c/a for target hex lattice
a_bcc, & !< lattice parameter a for bcc target lattice a_bcc, & !< lattice parameter a for bcc target lattice
a_fcc !< lattice parameter a for fcc parent lattice a_fcc !< lattice parameter a for fcc parent lattice
@ -2050,7 +2051,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
0.0, 0.0, 1.0, 45.0 & 0.0, 0.0, 1.0, 45.0 &
],shape(FCCTOBCC_BAINROT)) ],shape(FCCTOBCC_BAINROT))
if (a_bcc > 0.0_pReal .and. a_fcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc if (present(a_bcc) .and. present(a_fcc)) then
do i = 1,sum(Ntrans) do i = 1,sum(Ntrans)
call R%fromAxisAngle(FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1) call R%fromAxisAngle(FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1)
call B%fromAxisAngle(FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1) call B%fromAxisAngle(FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1)
@ -2064,7 +2065,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix()) Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix())
S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3 S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3
enddo enddo
elseif (cOverA > 0.0_pReal .and. dEq0(a_bcc)) then ! fcc -> hex else if (present(cOverA)) then
ss = MATH_I3 ss = MATH_I3
sd = MATH_I3 sd = MATH_I3
ss(1,3) = sqrt(2.0_pReal)/4.0_pReal ss(1,3) = sqrt(2.0_pReal)/4.0_pReal