2187 lines
128 KiB
Fortran
2187 lines
128 KiB
Fortran
!--------------------------------------------------------------------------------------------------
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! $Id$
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!--------------------------------------------------------------------------------------------------
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!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief defines lattice structure definitions, slip and twin system definitions, Schimd matrix
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!> calculation and non-Schmid behavior
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!--------------------------------------------------------------------------------------------------
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module lattice
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use prec, only: &
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pReal, &
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pInt
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implicit none
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private
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integer(pInt), parameter, public :: &
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LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures
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LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures
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LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures
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LATTICE_maxNcleavageFamily = 3_pInt, & !< max # of transformation system families over lattice structures
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LATTICE_maxNslip = 52_pInt, & !< max # of slip systems over lattice structures
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LATTICE_maxNtwin = 24_pInt, & !< max # of twin systems over lattice structures
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LATTICE_maxNinteraction = 182_pInt, & !< max # of interaction types (in hardening matrix part)
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LATTICE_maxNnonSchmid = 6_pInt, & !< max # of non schmid contributions over lattice structures
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LATTICE_maxNtrans = 12_pInt, & !< max # of transformations over lattice structures
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LATTICE_maxNcleavage = 9_pInt !< max # of cleavage over lattice structures
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integer(pInt), allocatable, dimension(:,:), protected, public :: &
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lattice_NslipSystem, & !< total # of slip systems in each family
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lattice_NtwinSystem, & !< total # of twin systems in each family
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lattice_NtransSystem, & !< total # of transformation systems in each family
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lattice_NcleavageSystem !< total # of transformation systems in each family
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integer(pInt), allocatable, dimension(:,:,:), protected, public :: &
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lattice_interactionSlipSlip, & !< Slip--slip interaction type
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lattice_interactionSlipTwin, & !< Slip--twin interaction type
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lattice_interactionTwinSlip, & !< Twin--slip interaction type
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lattice_interactionTwinTwin, & !< Twin--twin interaction type
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lattice_interactionSlipTrans, & !< Slip--trans interaction type
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lattice_interactionTransSlip, & !< Trans--slip interaction type
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lattice_interactionTransTrans !< Trans--trans interaction type
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real(pReal), allocatable, dimension(:,:,:,:,:), protected, public :: &
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lattice_Sslip, & !< Schmid and non-Schmid matrices
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lattice_Scleavage !< Schmid matrices for cleavage systems
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real(pReal), allocatable, dimension(:,:,:,:), protected, public :: &
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lattice_Sslip_v, & !< Mandel notation of lattice_Sslip
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lattice_Scleavage_v !< Mandel notation of lattice_Scleavege
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real(pReal), allocatable, dimension(:,:,:), protected, public :: &
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lattice_sn, & !< normal direction of slip system
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lattice_sd, & !< slip direction of slip system
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lattice_st !< sd x sn
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! rotation and Schmid matrices, normal, shear direction and d x n of twin systems
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real(pReal), allocatable, dimension(:,:,:,:), protected, public :: &
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lattice_Stwin, &
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lattice_Qtwin
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real(pReal), allocatable, dimension(:,:,:), protected, public :: &
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lattice_Stwin_v, &
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lattice_tn, &
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lattice_td, &
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lattice_tt
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real(pReal), allocatable, dimension(:,:,:), protected, public :: &
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lattice_Strans_v, & !< Eigendeformation tensor in vector form
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lattice_projectionTrans !< Matrix for projection of slip to fault-band (twin) systems for strain-induced martensite nucleation
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real(pReal), allocatable, dimension(:,:,:,:), protected, public :: &
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lattice_Qtrans, & !< Total rotation: Q = R*B
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lattice_Strans !< Eigendeformation tensor for phase transformation
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real(pReal), allocatable, dimension(:,:), protected, public :: &
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lattice_shearTwin !< characteristic twin shear
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integer(pInt), allocatable, dimension(:), protected, public :: &
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lattice_NnonSchmid !< total # of non-Schmid contributions for each structure
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!--------------------------------------------------------------------------------------------------
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! fcc
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integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
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LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< total # of slip systems per family for fcc
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integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
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LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< total # of twin systems per family for fcc
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integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
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LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< total # of transformation systems per family for fcc
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integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
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LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< total # of cleavage systems per family for fcc
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integer(pInt), parameter, private :: &
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LATTICE_fcc_Nslip = 12_pInt, & ! sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc
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LATTICE_fcc_Ntwin = 12_pInt, & ! sum(lattice_fcc_NtwinSystem) !< total # of twin systems for fcc
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LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc
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LATTICE_fcc_Ntrans = 12_pInt, & !< total # of transformations for fcc
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LATTICE_fcc_Ncleavage = 7_pInt !< total # of cleavage systems for fcc
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real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: &
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LATTICE_fcc_systemSlip = reshape(real([&
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! Slip direction Plane normal
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0, 1,-1, 1, 1, 1, &
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-1, 0, 1, 1, 1, 1, &
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1,-1, 0, 1, 1, 1, &
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0,-1,-1, -1,-1, 1, &
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1, 0, 1, -1,-1, 1, &
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-1, 1, 0, -1,-1, 1, &
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0,-1, 1, 1,-1,-1, &
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-1, 0,-1, 1,-1,-1, &
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1, 1, 0, 1,-1,-1, &
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0, 1, 1, -1, 1,-1, &
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1, 0,-1, -1, 1,-1, &
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-1,-1, 0, -1, 1,-1 &
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],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Nslip]) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
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real(pReal), dimension(3+3,LATTICE_fcc_Ntwin), parameter, private :: &
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LATTICE_fcc_systemTwin = reshape(real( [&
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-2, 1, 1, 1, 1, 1, &
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1,-2, 1, 1, 1, 1, &
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1, 1,-2, 1, 1, 1, &
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2,-1, 1, -1,-1, 1, &
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-1, 2, 1, -1,-1, 1, &
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-1,-1,-2, -1,-1, 1, &
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-2,-1,-1, 1,-1,-1, &
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1, 2,-1, 1,-1,-1, &
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1,-1, 2, 1,-1,-1, &
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2, 1,-1, -1, 1,-1, &
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-1,-2,-1, -1, 1,-1, &
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-1, 1, 2, -1, 1,-1 &
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],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ntwin]) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli
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real(pReal), dimension(3+3,LATTICE_fcc_Ntrans), parameter, private :: &
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LATTICE_fccTohex_systemTrans = reshape(real( [&
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-2, 1, 1, 1, 1, 1, &
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1,-2, 1, 1, 1, 1, &
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1, 1,-2, 1, 1, 1, &
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2,-1, 1, -1,-1, 1, &
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-1, 2, 1, -1,-1, 1, &
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-1,-1,-2, -1,-1, 1, &
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-2,-1,-1, 1,-1,-1, &
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1, 2,-1, 1,-1,-1, &
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1,-1, 2, 1,-1,-1, &
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2, 1,-1, -1, 1,-1, &
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-1,-2,-1, -1, 1,-1, &
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-1, 1, 2, -1, 1,-1 &
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],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ntrans])
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real(pReal), dimension(LATTICE_fcc_Ntwin), parameter, private :: &
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LATTICE_fcc_shearTwin = 0.5_pReal*sqrt(2.0_pReal) !< Twin system <112>{111} ??? Sorted according to Eisenlohr & Hantcherli
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integer(pInt), dimension(2_pInt,LATTICE_fcc_Ntwin), parameter, public :: &
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LATTICE_fcc_twinNucleationSlipPair = reshape(int( [&
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2,3, &
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1,3, &
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1,2, &
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5,6, &
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4,6, &
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4,5, &
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8,9, &
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7,9, &
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7,8, &
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11,12, &
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10,12, &
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10,11 &
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],pInt),[2_pInt,LATTICE_fcc_Ntwin])
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integer(pInt), dimension(LATTICE_fcc_Nslip,lattice_fcc_Nslip), parameter, public :: &
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LATTICE_fcc_interactionSlipSlip = reshape(int( [&
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1,2,2,4,6,5,3,5,5,4,5,6, & ! ---> slip
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2,1,2,6,4,5,5,4,6,5,3,5, & ! |
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2,2,1,5,5,3,5,6,4,6,5,4, & ! |
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4,6,5,1,2,2,4,5,6,3,5,5, & ! v slip
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6,4,5,2,1,2,5,3,5,5,4,6, &
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5,5,3,2,2,1,6,5,4,5,6,4, &
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3,5,5,4,5,6,1,2,2,4,6,5, &
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5,4,6,5,3,5,2,1,2,6,4,5, &
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5,6,4,6,5,4,2,2,1,5,5,3, &
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4,5,6,3,5,5,4,6,5,1,2,2, &
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5,3,5,5,4,6,6,4,5,2,1,2, &
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6,5,4,5,6,4,5,5,3,2,2,1 &
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],pInt),[LATTICE_fcc_Nslip,LATTICE_fcc_Nslip],order=[2,1]) !< Slip--slip interaction types for fcc
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!< 1: self interaction
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!< 2: coplanar interaction
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!< 3: collinear interaction
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!< 4: Hirth locks
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!< 5: glissile junctions
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!< 6: Lomer locks
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integer(pInt), dimension(LATTICE_fcc_Nslip,LATTICE_fcc_Ntwin), parameter, public :: &
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LATTICE_fcc_interactionSlipTwin = reshape(int( [&
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1,1,1,3,3,3,2,2,2,3,3,3, & ! ---> twin
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1,1,1,3,3,3,3,3,3,2,2,2, & ! |
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1,1,1,2,2,2,3,3,3,3,3,3, & ! |
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3,3,3,1,1,1,3,3,3,2,2,2, & ! v slip
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3,3,3,1,1,1,2,2,2,3,3,3, &
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2,2,2,1,1,1,3,3,3,3,3,3, &
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2,2,2,3,3,3,1,1,1,3,3,3, &
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3,3,3,2,2,2,1,1,1,3,3,3, &
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3,3,3,3,3,3,1,1,1,2,2,2, &
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3,3,3,2,2,2,3,3,3,1,1,1, &
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2,2,2,3,3,3,3,3,3,1,1,1, &
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3,3,3,3,3,3,2,2,2,1,1,1 &
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],pInt),[LATTICE_fcc_Nslip,LATTICE_fcc_Ntwin],order=[2,1]) !< Slip--twin interaction types for fcc
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!< 1: coplanar interaction
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!< 2: screw trace between slip system and twin habit plane (easy cross slip)
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!< 3: other interaction
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integer(pInt), dimension(LATTICE_fcc_Ntwin,LATTICE_fcc_Nslip), parameter, public :: &
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LATTICE_fcc_interactionTwinSlip = 1_pInt !< Twin--Slip interaction types for fcc
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integer(pInt), dimension(LATTICE_fcc_Ntwin,LATTICE_fcc_Ntwin), parameter,public :: &
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LATTICE_fcc_interactionTwinTwin = reshape(int( [&
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1,1,1,2,2,2,2,2,2,2,2,2, & ! ---> twin
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1,1,1,2,2,2,2,2,2,2,2,2, & ! |
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1,1,1,2,2,2,2,2,2,2,2,2, & ! |
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2,2,2,1,1,1,2,2,2,2,2,2, & ! v twin
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2,2,2,1,1,1,2,2,2,2,2,2, &
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2,2,2,1,1,1,2,2,2,2,2,2, &
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2,2,2,2,2,2,1,1,1,2,2,2, &
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2,2,2,2,2,2,1,1,1,2,2,2, &
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2,2,2,2,2,2,1,1,1,2,2,2, &
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2,2,2,2,2,2,2,2,2,1,1,1, &
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2,2,2,2,2,2,2,2,2,1,1,1, &
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2,2,2,2,2,2,2,2,2,1,1,1 &
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],pInt),[lattice_fcc_Ntwin,lattice_fcc_Ntwin],order=[2,1]) !< Twin--twin interaction types for fcc
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integer(pInt), dimension(LATTICE_fcc_Nslip,LATTICE_fcc_Ntrans), parameter, public :: &
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LATTICE_fccTohex_interactionSlipTrans = reshape(int( [&
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1,1,1,3,3,3,2,2,2,3,3,3, & ! ---> trans
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1,1,1,3,3,3,3,3,3,2,2,2, & ! |
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1,1,1,2,2,2,3,3,3,3,3,3, & ! |
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3,3,3,1,1,1,3,3,3,2,2,2, & ! v slip
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3,3,3,1,1,1,2,2,2,3,3,3, &
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2,2,2,1,1,1,3,3,3,3,3,3, &
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2,2,2,3,3,3,1,1,1,3,3,3, &
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3,3,3,2,2,2,1,1,1,3,3,3, &
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3,3,3,3,3,3,1,1,1,2,2,2, &
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3,3,3,2,2,2,3,3,3,1,1,1, &
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2,2,2,3,3,3,3,3,3,1,1,1, &
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3,3,3,3,3,3,2,2,2,1,1,1 &
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],pInt),[LATTICE_fcc_Nslip,LATTICE_fcc_Ntrans],order=[2,1]) !< Slip--trans interaction types for fcc
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integer(pInt), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Nslip), parameter, public :: &
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LATTICE_fccTohex_interactionTransSlip = 1_pInt !< Trans--Slip interaction types for fcc
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integer(pInt), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter,public :: &
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LATTICE_fccTohex_interactionTransTrans = reshape(int( [&
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1,1,1,2,2,2,2,2,2,2,2,2, & ! ---> trans
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1,1,1,2,2,2,2,2,2,2,2,2, & ! |
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1,1,1,2,2,2,2,2,2,2,2,2, & ! |
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2,2,2,1,1,1,2,2,2,2,2,2, & ! v trans
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2,2,2,1,1,1,2,2,2,2,2,2, &
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2,2,2,1,1,1,2,2,2,2,2,2, &
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2,2,2,2,2,2,1,1,1,2,2,2, &
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2,2,2,2,2,2,1,1,1,2,2,2, &
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2,2,2,2,2,2,1,1,1,2,2,2, &
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2,2,2,2,2,2,2,2,2,1,1,1, &
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2,2,2,2,2,2,2,2,2,1,1,1, &
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2,2,2,2,2,2,2,2,2,1,1,1 &
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],pInt),[LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans],order=[2,1]) !< Trans--trans interaction types for fcc
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real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
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LATTICE_fccTobcc_systemTrans = reshape([&
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0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
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0.0, 1.0, 0.0, -10.26, &
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0.0, 0.0, 1.0, 10.26, &
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0.0, 0.0, 1.0, -10.26, &
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1.0, 0.0, 0.0, 10.26, &
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1.0, 0.0, 0.0, -10.26, &
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0.0, 0.0, 1.0, 10.26, &
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0.0, 0.0, 1.0, -10.26, &
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1.0, 0.0, 0.0, 10.26, &
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1.0, 0.0, 0.0, -10.26, &
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0.0, 1.0, 0.0, 10.26, &
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0.0, 1.0, 0.0, -10.26 &
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],[ 4_pInt,LATTICE_fcc_Ntrans])
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integer(pInt), dimension(9,LATTICE_fcc_Ntrans), parameter, private :: &
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LATTICE_fccTobcc_bainVariant = reshape(int( [&
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1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
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1, 0, 0, 0, 1, 0, 0, 0, 1, &
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1, 0, 0, 0, 1, 0, 0, 0, 1, &
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1, 0, 0, 0, 1, 0, 0, 0, 1, &
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0, 1, 0, 1, 0, 0, 0, 0, 1, &
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0, 1, 0, 1, 0, 0, 0, 0, 1, &
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0, 1, 0, 1, 0, 0, 0, 0, 1, &
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0, 1, 0, 1, 0, 0, 0, 0, 1, &
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0, 0, 1, 1, 0, 0, 0, 1, 0, &
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0, 0, 1, 1, 0, 0, 0, 1, 0, &
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0, 0, 1, 1, 0, 0, 0, 1, 0, &
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0, 0, 1, 1, 0, 0, 0, 1, 0 &
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],pInt),[ 9_pInt, LATTICE_fcc_Ntrans])
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real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
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LATTICE_fccTobcc_bainRot = reshape([&
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1.0, 0.0, 0.0, 45.0, & ! Rotate fcc austensite to bain variant
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1.0, 0.0, 0.0, 45.0, &
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1.0, 0.0, 0.0, 45.0, &
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1.0, 0.0, 0.0, 45.0, &
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0.0, 1.0, 0.0, 45.0, &
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0.0, 1.0, 0.0, 45.0, &
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0.0, 1.0, 0.0, 45.0, &
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0.0, 1.0, 0.0, 45.0, &
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0.0, 0.0, 1.0, 45.0, &
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0.0, 0.0, 1.0, 45.0, &
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0.0, 0.0, 1.0, 45.0, &
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0.0, 0.0, 1.0, 45.0 &
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],[ 4_pInt,LATTICE_fcc_Ntrans])
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real(pReal), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter, private :: & ! Matrix for projection of shear from slip system to fault-band (twin) systems
|
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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),[LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans],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),[2_pInt,LATTICE_fcc_Ntrans])
|
||
|
||
real(pReal), dimension(3+3,LATTICE_fcc_Ncleavage), parameter, private :: &
|
||
LATTICE_fcc_systemCleavage = reshape(real([&
|
||
! Cleavage direction Plane normal
|
||
0, 1, 0, 1, 0, 0, &
|
||
0, 0, 1, 0, 1, 0, &
|
||
1, 0, 0, 0, 0, 1, &
|
||
0, 1,-1, 1, 1, 1, &
|
||
0,-1,-1, -1,-1, 1, &
|
||
-1, 0,-1, 1,-1,-1, &
|
||
0, 1, 1, -1, 1,-1 &
|
||
],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ncleavage])
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! bcc
|
||
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
|
||
LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< total # of slip systems per family for bcc
|
||
|
||
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
|
||
LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< total # of twin systems per family for bcc
|
||
|
||
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
|
||
LATTICE_bcc_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for bcc
|
||
|
||
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
|
||
LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< total # of cleavage systems per family for bcc
|
||
|
||
integer(pInt), parameter, private :: &
|
||
LATTICE_bcc_Nslip = 24_pInt, & ! sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc
|
||
LATTICE_bcc_Ntwin = 12_pInt, & ! sum(lattice_bcc_NtwinSystem) !< total # of twin systems for bcc
|
||
LATTICE_bcc_NnonSchmid = 6_pInt, & !< # of non-Schmid contributions for bcc. 6 known non schmid contributions for BCC (A. Koester, A. Ma, A. Hartmaier 2012)
|
||
LATTICE_bcc_Ntrans = 0_pInt, & !< total # of transformations for bcc
|
||
LATTICE_bcc_Ncleavage = 9_pInt !< total # of cleavage systems for bcc
|
||
|
||
|
||
real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: &
|
||
LATTICE_bcc_systemSlip = reshape(real([&
|
||
! Slip direction Plane normal
|
||
! Slip system <111>{110}
|
||
1,-1, 1, 0, 1, 1, &
|
||
-1,-1, 1, 0, 1, 1, &
|
||
1, 1, 1, 0,-1, 1, &
|
||
-1, 1, 1, 0,-1, 1, &
|
||
-1, 1, 1, 1, 0, 1, &
|
||
-1,-1, 1, 1, 0, 1, &
|
||
1, 1, 1, -1, 0, 1, &
|
||
1,-1, 1, -1, 0, 1, &
|
||
-1, 1, 1, 1, 1, 0, &
|
||
-1, 1,-1, 1, 1, 0, &
|
||
1, 1, 1, -1, 1, 0, &
|
||
1, 1,-1, -1, 1, 0, &
|
||
! Slip system <111>{112}
|
||
-1, 1, 1, 2, 1, 1, &
|
||
1, 1, 1, -2, 1, 1, &
|
||
1, 1,-1, 2,-1, 1, &
|
||
1,-1, 1, 2, 1,-1, &
|
||
1,-1, 1, 1, 2, 1, &
|
||
1, 1,-1, -1, 2, 1, &
|
||
1, 1, 1, 1,-2, 1, &
|
||
-1, 1, 1, 1, 2,-1, &
|
||
1, 1,-1, 1, 1, 2, &
|
||
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),[ 3_pInt + 3_pInt ,LATTICE_bcc_Nslip])
|
||
|
||
real(pReal), dimension(3+3,LATTICE_bcc_Ntwin), parameter, private :: &
|
||
LATTICE_bcc_systemTwin = reshape(real([&
|
||
! Twin system <111>{112}
|
||
-1, 1, 1, 2, 1, 1, &
|
||
1, 1, 1, -2, 1, 1, &
|
||
1, 1,-1, 2,-1, 1, &
|
||
1,-1, 1, 2, 1,-1, &
|
||
1,-1, 1, 1, 2, 1, &
|
||
1, 1,-1, -1, 2, 1, &
|
||
1, 1, 1, 1,-2, 1, &
|
||
-1, 1, 1, 1, 2,-1, &
|
||
1, 1,-1, 1, 1, 2, &
|
||
1,-1, 1, -1, 1, 2, &
|
||
-1, 1, 1, 1,-1, 2, &
|
||
1, 1, 1, 1, 1,-2 &
|
||
],pReal),[ 3_pInt + 3_pInt,LATTICE_bcc_Ntwin])
|
||
|
||
real(pReal), dimension(LATTICE_bcc_Ntwin), parameter, private :: &
|
||
LATTICE_bcc_shearTwin = 0.5_pReal*sqrt(2.0_pReal)
|
||
|
||
integer(pInt), dimension(LATTICE_bcc_Nslip,LATTICE_bcc_Nslip), parameter, public :: &
|
||
LATTICE_bcc_interactionSlipSlip = reshape(int( [&
|
||
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! ---> slip
|
||
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! |
|
||
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! |
|
||
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v slip
|
||
5,4,4,3,1,2,6,6,3,4,5,4, 3,6,4,6,6,4,6,3,4,6,3,6, &
|
||
4,3,5,4,2,1,6,6,4,5,4,3, 4,6,3,6,6,3,6,4,3,6,4,6, &
|
||
4,5,3,4,6,6,1,2,5,4,3,4, 6,3,6,4,4,6,3,6,6,4,6,3, &
|
||
3,4,4,5,6,6,2,1,4,3,4,5, 6,4,6,3,3,6,4,6,6,3,6,4, &
|
||
4,5,4,3,3,4,5,4,1,2,6,6, 3,6,6,4,4,6,6,3,6,4,3,6, &
|
||
3,4,5,4,4,5,4,3,2,1,6,6, 4,6,6,3,3,6,6,4,6,3,4,6, &
|
||
5,4,3,4,5,4,3,4,6,6,1,2, 6,3,4,6,6,4,3,6,4,6,6,3, &
|
||
4,3,4,5,4,3,4,5,6,6,2,1, 6,4,3,6,6,3,4,6,3,6,6,4, &
|
||
!
|
||
6,6,4,3,3,4,6,6,3,4,6,6, 1,5,6,6,5,6,6,3,5,6,3,6, &
|
||
6,6,3,4,6,6,3,4,6,6,3,4, 5,1,6,6,6,5,3,6,6,5,6,3, &
|
||
4,3,6,6,4,3,6,6,6,6,4,3, 6,6,1,5,6,3,5,6,3,6,5,6, &
|
||
3,4,6,6,6,6,4,3,4,3,6,6, 6,6,5,1,3,6,6,5,6,3,6,5, &
|
||
3,4,6,6,6,6,4,3,4,3,6,6, 5,6,6,3,1,6,5,6,5,3,6,6, &
|
||
4,3,6,6,4,3,6,6,6,6,4,3, 6,5,3,6,6,1,6,5,3,5,6,6, &
|
||
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,5,6,5,6,1,6,6,6,5,3, &
|
||
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,6,5,6,5,6,1,6,6,3,5, &
|
||
4,3,6,6,4,3,6,6,6,6,4,3, 5,6,3,6,5,3,6,6,1,6,6,5, &
|
||
3,4,6,6,6,6,4,3,4,3,6,6, 6,5,6,3,3,5,6,6,6,1,5,6, &
|
||
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,5,6,6,6,5,3,6,5,1,6, &
|
||
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,6,5,6,6,3,5,5,6,6,1 &
|
||
],pInt),[lattice_bcc_Nslip,lattice_bcc_Nslip],order=[2,1]) !< Slip--slip interaction types for bcc from Queyreau et al. Int J Plast 25 (2009) 361–377
|
||
!< 1: self interaction
|
||
!< 2: coplanar interaction
|
||
!< 3: collinear interaction
|
||
!< 4: mixed-asymmetrical junction
|
||
!< 5: mixed-symmetrical junction
|
||
!< 6: edge junction
|
||
integer(pInt), dimension(LATTICE_bcc_Nslip,LATTICE_bcc_Ntwin), parameter, public :: &
|
||
LATTICE_bcc_interactionSlipTwin = reshape(int( [&
|
||
3,3,3,2,2,3,3,3,3,2,3,3, & ! ---> twin
|
||
3,3,2,3,3,2,3,3,2,3,3,3, & ! |
|
||
3,2,3,3,3,3,2,3,3,3,3,2, & ! |
|
||
2,3,3,3,3,3,3,2,3,3,2,3, & ! v slip
|
||
2,3,3,3,3,3,3,2,3,3,2,3, &
|
||
3,3,2,3,3,2,3,3,2,3,3,3, &
|
||
3,2,3,3,3,3,2,3,3,3,3,2, &
|
||
3,3,3,2,2,3,3,3,3,2,3,3, &
|
||
2,3,3,3,3,3,3,2,3,3,2,3, &
|
||
3,3,3,2,2,3,3,3,3,2,3,3, &
|
||
3,2,3,3,3,3,2,3,3,3,3,2, &
|
||
3,3,2,3,3,2,3,3,2,3,3,3, &
|
||
!
|
||
1,3,3,3,3,3,3,2,3,3,2,3, &
|
||
3,1,3,3,3,3,2,3,3,3,3,2, &
|
||
3,3,1,3,3,2,3,3,2,3,3,3, &
|
||
3,3,3,1,2,3,3,3,3,2,3,3, &
|
||
3,3,3,2,1,3,3,3,3,2,3,3, &
|
||
3,3,2,3,3,1,3,3,2,3,3,3, &
|
||
3,2,3,3,3,3,1,3,3,3,3,2, &
|
||
2,3,3,3,3,3,3,1,3,3,2,3, &
|
||
3,3,2,3,3,2,3,3,1,3,3,3, &
|
||
3,3,3,2,2,3,3,3,3,1,3,3, &
|
||
2,3,3,3,3,3,3,2,3,3,1,3, &
|
||
3,2,3,3,3,3,2,3,3,3,3,1 &
|
||
],pInt),[LATTICE_bcc_Nslip,LATTICE_bcc_Ntwin],order=[2,1]) !< Slip--twin interaction types for bcc
|
||
!< 1: coplanar interaction
|
||
!< 2: screw trace between slip system and twin habit plane (easy cross slip)
|
||
!< 3: other interaction
|
||
integer(pInt), dimension(LATTICE_bcc_Ntwin,LATTICE_bcc_Nslip), parameter, public :: &
|
||
LATTICE_bcc_interactionTwinSlip = 1_pInt !< Twin--slip interaction types for bcc @todo not implemented yet
|
||
|
||
integer(pInt), dimension(LATTICE_bcc_Ntwin,LATTICE_bcc_Ntwin), parameter, public :: &
|
||
LATTICE_bcc_interactionTwinTwin = reshape(int( [&
|
||
1,3,3,3,3,3,3,2,3,3,2,3, & ! ---> twin
|
||
3,1,3,3,3,3,2,3,3,3,3,2, & ! |
|
||
3,3,1,3,3,2,3,3,2,3,3,3, & ! |
|
||
3,3,3,1,2,3,3,3,3,2,3,3, & ! v twin
|
||
3,3,3,2,1,3,3,3,3,2,3,3, &
|
||
3,3,2,3,3,1,3,3,2,3,3,3, &
|
||
3,2,3,3,3,3,1,3,3,3,3,2, &
|
||
2,3,3,3,3,3,3,1,3,3,2,3, &
|
||
3,3,2,3,3,2,3,3,1,3,3,3, &
|
||
3,3,3,2,2,3,3,3,3,1,3,3, &
|
||
2,3,3,3,3,3,3,2,3,3,1,3, &
|
||
3,2,3,3,3,3,2,3,3,3,3,1 &
|
||
],pInt),[LATTICE_bcc_Ntwin,LATTICE_bcc_Ntwin],order=[2,1]) !< Twin--twin interaction types for bcc
|
||
!< 1: self interaction
|
||
!< 2: collinear interaction
|
||
!< 3: other interaction
|
||
real(pReal), dimension(3+3,LATTICE_bcc_Ncleavage), parameter, private :: &
|
||
LATTICE_bcc_systemCleavage = reshape(real([&
|
||
! Cleavage direction Plane normal
|
||
0, 1, 0, 1, 0, 0, &
|
||
0, 0, 1, 0, 1, 0, &
|
||
1, 0, 0, 0, 0, 1, &
|
||
1,-1, 1, 0, 1, 1, &
|
||
1, 1, 1, 0,-1, 1, &
|
||
-1, 1, 1, 1, 0, 1, &
|
||
1, 1, 1, -1, 0, 1, &
|
||
-1, 1, 1, 1, 1, 0, &
|
||
1, 1, 1, -1, 1, 0 &
|
||
],pReal),[ 3_pInt + 3_pInt,LATTICE_bcc_Ncleavage])
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! hex
|
||
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
|
||
lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex
|
||
|
||
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
|
||
lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex
|
||
|
||
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
|
||
LATTICE_hex_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for hex
|
||
|
||
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
|
||
LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< total # of cleavage systems per family for hex
|
||
|
||
integer(pInt), parameter , private :: &
|
||
LATTICE_hex_Nslip = 33_pInt, & ! sum(lattice_hex_NslipSystem), !< total # of slip systems for hex
|
||
LATTICE_hex_Ntwin = 24_pInt, & ! sum(lattice_hex_NtwinSystem) !< total # of twin systems for hex
|
||
LATTICE_hex_NnonSchmid = 0_pInt, & !< # of non-Schmid contributions for hex
|
||
LATTICE_hex_Ntrans = 0_pInt, & !< total # of transformations for hex
|
||
LATTICE_hex_Ncleavage = 3_pInt !< total # of transformations for hex
|
||
|
||
real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: &
|
||
LATTICE_hex_systemSlip = reshape(real([&
|
||
! Slip direction Plane normal
|
||
! Basal systems <11.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
|
||
2, -1, -1, 0, 0, 0, 0, 1, &
|
||
-1, 2, -1, 0, 0, 0, 0, 1, &
|
||
-1, -1, 2, 0, 0, 0, 0, 1, &
|
||
! 1st type prismatic systems <11.0>{10.0} (independent of c/a-ratio)
|
||
2, -1, -1, 0, 0, 1, -1, 0, &
|
||
-1, 2, -1, 0, -1, 0, 1, 0, &
|
||
-1, -1, 2, 0, 1, -1, 0, 0, &
|
||
! 2nd type prismatic systems <10.0>{11.0} -- a slip; plane normals independent of c/a-ratio
|
||
0, 1, -1, 0, 2, -1, -1, 0, &
|
||
-1, 0, 1, 0, -1, 2, -1, 0, &
|
||
1, -1, 0, 0, -1, -1, 2, 0, &
|
||
! 1st type 1st order pyramidal systems <11.0>{-11.1} -- plane normals depend on the c/a-ratio
|
||
2, -1, -1, 0, 0, 1, -1, 1, &
|
||
-1, 2, -1, 0, -1, 0, 1, 1, &
|
||
-1, -1, 2, 0, 1, -1, 0, 1, &
|
||
1, 1, -2, 0, -1, 1, 0, 1, &
|
||
-2, 1, 1, 0, 0, -1, 1, 1, &
|
||
1, -2, 1, 0, 1, 0, -1, 1, &
|
||
! pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio
|
||
2, -1, -1, 3, -1, 1, 0, 1, &
|
||
1, -2, 1, 3, -1, 1, 0, 1, &
|
||
-1, -1, 2, 3, 1, 0, -1, 1, &
|
||
-2, 1, 1, 3, 1, 0, -1, 1, &
|
||
-1, 2, -1, 3, 0, -1, 1, 1, &
|
||
1, 1, -2, 3, 0, -1, 1, 1, &
|
||
-2, 1, 1, 3, 1, -1, 0, 1, &
|
||
-1, 2, -1, 3, 1, -1, 0, 1, &
|
||
1, 1, -2, 3, -1, 0, 1, 1, &
|
||
2, -1, -1, 3, -1, 0, 1, 1, &
|
||
1, -2, 1, 3, 0, 1, -1, 1, &
|
||
-1, -1, 2, 3, 0, 1, -1, 1, &
|
||
! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below)
|
||
2, -1, -1, 3, -2, 1, 1, 2, & ! sorted according to similar twin system
|
||
-1, 2, -1, 3, 1, -2, 1, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a)
|
||
-1, -1, 2, 3, 1, 1, -2, 2, &
|
||
-2, 1, 1, 3, 2, -1, -1, 2, &
|
||
1, -2, 1, 3, -1, 2, -1, 2, &
|
||
1, 1, -2, 3, -1, -1, 2, 2 &
|
||
],pReal),[ 4_pInt + 4_pInt,LATTICE_hex_Nslip]) !< slip systems for hex sorted by A. Alankar & P. Eisenlohr
|
||
|
||
real(pReal), dimension(4+4,LATTICE_hex_Ntwin), parameter, private :: &
|
||
LATTICE_hex_systemTwin = reshape(real([&
|
||
! Compression or Tension =f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981)
|
||
1, -1, 0, 1, -1, 1, 0, 2, & ! <-10.1>{10.2} shear = (3-(c/a)^2)/(sqrt(3) c/a)
|
||
-1, 0, 1, 1, 1, 0, -1, 2, &
|
||
0, 1, -1, 1, 0, -1, 1, 2, &
|
||
-1, 1, 0, 1, 1, -1, 0, 2, &
|
||
1, 0, -1, 1, -1, 0, 1, 2, &
|
||
0, -1, 1, 1, 0, 1, -1, 2, &
|
||
!
|
||
2, -1, -1, 6, -2, 1, 1, 1, & ! <11.6>{-1-1.1} shear = 1/(c/a)
|
||
-1, 2, -1, 6, 1, -2, 1, 1, &
|
||
-1, -1, 2, 6, 1, 1, -2, 1, &
|
||
-2, 1, 1, 6, 2, -1, -1, 1, &
|
||
1, -2, 1, 6, -1, 2, -1, 1, &
|
||
1, 1, -2, 6, -1, -1, 2, 1, &
|
||
!
|
||
-1, 1, 0, -2, -1, 1, 0, 1, & !! <10.-2>{10.1} shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)
|
||
1, 0, -1, -2, 1, 0, -1, 1, &
|
||
0, -1, 1, -2, 0, -1, 1, 1, &
|
||
1, -1, 0, -2, 1, -1, 0, 1, &
|
||
-1, 0, 1, -2, -1, 0, 1, 1, &
|
||
0, 1, -1, -2, 0, 1, -1, 1, &
|
||
!
|
||
2, -1, -1, -3, 2, -1, -1, 2, & ! <11.-3>{11.2} shear = 2((c/a)^2-2)/(3 c/a)
|
||
-1, 2, -1, -3, -1, 2, -1, 2, &
|
||
-1, -1, 2, -3, -1, -1, 2, 2, &
|
||
-2, 1, 1, -3, -2, 1, 1, 2, &
|
||
1, -2, 1, -3, 1, -2, 1, 2, &
|
||
1, 1, -2, -3, 1, 1, -2, 2 &
|
||
],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin]) !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1
|
||
|
||
integer(pInt), dimension(LATTICE_hex_Ntwin), parameter, private :: &
|
||
LATTICE_hex_shearTwin = reshape(int( [& ! indicator to formula further below
|
||
1, & ! <-10.1>{10.2}
|
||
1, &
|
||
1, &
|
||
1, &
|
||
1, &
|
||
1, &
|
||
2, & ! <11.6>{-1-1.1}
|
||
2, &
|
||
2, &
|
||
2, &
|
||
2, &
|
||
2, &
|
||
3, & ! <10.-2>{10.1}
|
||
3, &
|
||
3, &
|
||
3, &
|
||
3, &
|
||
3, &
|
||
4, & ! <11.-3>{11.2}
|
||
4, &
|
||
4, &
|
||
4, &
|
||
4, &
|
||
4 &
|
||
],pInt),[LATTICE_hex_Ntwin])
|
||
|
||
integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Nslip), parameter, public :: &
|
||
LATTICE_hex_interactionSlipSlip = reshape(int( [&
|
||
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! ---> slip
|
||
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
|
||
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
|
||
! v slip
|
||
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
|
||
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
|
||
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
|
||
!
|
||
12,12,12, 11,11,11, 9,10,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
|
||
12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
|
||
12,12,12, 11,11,11, 10,10, 9, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
|
||
!
|
||
20,20,20, 19,19,19, 18,18,18, 16,17,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
|
||
20,20,20, 19,19,19, 18,18,18, 17,16,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
|
||
20,20,20, 19,19,19, 18,18,18, 17,17,16,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
|
||
20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
|
||
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,16,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
|
||
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,17,16, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
|
||
!
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 25,26,26,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,25,26,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,25,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,25,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,25,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,25,26,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,25,26,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,25,26,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,25,26,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,25,26,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,26,25,26, 35,35,35,35,35,35, &
|
||
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,26,26,25, 35,35,35,35,35,35, &
|
||
!
|
||
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, 36,37,37,37,37,37, &
|
||
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, 37,36,37,37,37,37, &
|
||
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, 37,37,36,37,37,37, &
|
||
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, 37,37,37,36,37,37, &
|
||
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),[LATTICE_hex_Nslip,LATTICE_hex_Nslip],order=[2,1]) !< Slip--slip interaction types for hex (onion peel naming scheme)
|
||
|
||
integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Ntwin), parameter, public :: &
|
||
LATTICE_hex_interactionSlipTwin = reshape(int( [&
|
||
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! --> twin
|
||
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
|
||
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
|
||
! v
|
||
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip
|
||
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
|
||
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
|
||
!
|
||
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
|
||
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
|
||
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
|
||
!
|
||
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
|
||
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
|
||
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
|
||
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
|
||
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
|
||
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
|
||
!
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||
!
|
||
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
|
||
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
|
||
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
|
||
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
|
||
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
|
||
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 &
|
||
!
|
||
],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Ntwin],order=[2,1]) !< Slip--twin interaction types for hex (isotropic, 24 in total)
|
||
|
||
integer(pInt), dimension(LATTICE_hex_Ntwin,LATTICE_hex_Nslip), parameter, public :: &
|
||
LATTICE_hex_interactionTwinSlip = reshape(int( [&
|
||
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! --> slip
|
||
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
|
||
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
|
||
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v
|
||
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin
|
||
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, &
|
||
!
|
||
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
|
||
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
|
||
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
|
||
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
|
||
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
|
||
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
|
||
!
|
||
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
|
||
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
|
||
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
|
||
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
|
||
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
|
||
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
|
||
!
|
||
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
|
||
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
|
||
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
|
||
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
|
||
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
|
||
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24 &
|
||
],pInt),[LATTICE_hex_Ntwin,LATTICE_hex_Nslip],order=[2,1]) !< Twin--twin interaction types for hex (isotropic, 20 in total)
|
||
|
||
integer(pInt), dimension(LATTICE_hex_Ntwin,LATTICE_hex_Ntwin), parameter, public :: &
|
||
LATTICE_hex_interactionTwinTwin = reshape(int( [&
|
||
1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! ---> twin
|
||
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
|
||
2, 2, 1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
|
||
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v twin
|
||
2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
|
||
2, 2, 2, 2, 2, 1, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
|
||
!
|
||
6, 6, 6, 6, 6, 6, 4, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
|
||
6, 6, 6, 6, 6, 6, 5, 4, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
|
||
6, 6, 6, 6, 6, 6, 5, 5, 4, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
|
||
6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
|
||
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 4, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
|
||
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 4, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
|
||
!
|
||
12,12,12,12,12,12, 11,11,11,11,11,11, 9,10,10,10,10,10, 15,15,15,15,15,15, &
|
||
12,12,12,12,12,12, 11,11,11,11,11,11, 10, 9,10,10,10,10, 15,15,15,15,15,15, &
|
||
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10, 9,10,10,10, 15,15,15,15,15,15, &
|
||
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, &
|
||
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10, 9,10, 15,15,15,15,15,15, &
|
||
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10,10, 9, 15,15,15,15,15,15, &
|
||
!
|
||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 16,17,17,17,17,17, &
|
||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,16,17,17,17,17, &
|
||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,16,17,17,17, &
|
||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, &
|
||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17, &
|
||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 &
|
||
],pInt),[lattice_hex_Ntwin,lattice_hex_Ntwin],order=[2,1]) !< Twin--slip interaction types for hex (isotropic, 16 in total)
|
||
|
||
real(pReal), dimension(4+4,LATTICE_hex_Ncleavage), parameter, private :: &
|
||
LATTICE_hex_systemCleavage = reshape(real([&
|
||
! Cleavage direction Plane normal
|
||
2,-1,-1, 0, 0, 0, 0, 1, &
|
||
0, 0, 0, 1, 2,-1,-1, 0, &
|
||
0, 0, 0, 1, 0, 1,-1, 0 &
|
||
],pReal),[ 4_pInt + 4_pInt,LATTICE_hex_Ncleavage])
|
||
|
||
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! bct
|
||
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
|
||
LATTICE_bct_NslipSystem = int([2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ],pInt) !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
|
||
|
||
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
|
||
LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< total # of twin systems per family for bct-example
|
||
|
||
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
|
||
LATTICE_bct_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for bcc
|
||
|
||
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
|
||
LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< total # of cleavage systems per family for bcc
|
||
|
||
|
||
integer(pInt), parameter , private :: &
|
||
LATTICE_bct_Nslip = 52_pInt, & ! sum(lattice_bct_NslipSystem), !< total # of slip systems for bct
|
||
LATTICE_bct_Ntwin = 0_pInt, & ! sum(lattice_bcc_NtwinSystem) !< total # of twin systems for bcc
|
||
LATTICE_bct_NnonSchmid = 0_pInt, & !< # of non-Schmid contributions for bcc
|
||
LATTICE_bct_Ntrans = 0_pInt, & !< total # of transformations for bcc
|
||
LATTICE_bct_Ncleavage = 0_pInt !< total # of transformations for bcc
|
||
|
||
real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: &
|
||
LATTICE_bct_systemSlip = reshape(real([&
|
||
! Slip direction Plane normal
|
||
! Slip family 1 {100)<001] (Bravais notation {hkl)<uvw] for bct c/a = 0.5456)
|
||
0, 0, 1, 1, 0, 0, &
|
||
0, 0, 1, 0, 1, 0, &
|
||
! Slip family 2 {110)<001]
|
||
0, 0, 1, 1, 1, 0, &
|
||
0, 0, 1, -1, 1, 0, &
|
||
! slip family 3 {100)<010]
|
||
0, 1, 0, 1, 0, 0, &
|
||
1, 0, 0, 0, 1, 0, &
|
||
! Slip family 4 {110)<1-11]/2
|
||
1,-1, 1, 1, 1, 0, &
|
||
1,-1,-1, 1, 1, 0, &
|
||
-1,-1,-1, -1, 1, 0, &
|
||
-1,-1, 1, -1, 1, 0, &
|
||
! Slip family 5 {110)<1-10]
|
||
1, -1, 0, 1, 1, 0, &
|
||
1, 1, 0, 1,-1, 0, &
|
||
! Slip family 6 {100)<011]
|
||
0, 1, 1, 1, 0, 0, &
|
||
0,-1, 1, 1, 0, 0, &
|
||
-1, 0, 1, 0, 1, 0, &
|
||
1, 0, 1, 0, 1, 0, &
|
||
! Slip family 7 {001)<010]
|
||
0, 1, 0, 0, 0, 1, &
|
||
1, 0, 0, 0, 0, 1, &
|
||
! Slip family 8 {001)<110]
|
||
1, 1, 0, 0, 0, 1, &
|
||
-1, 1, 0, 0, 0, 1, &
|
||
! Slip family 9 {011)<01-1]
|
||
0, 1,-1, 0, 1, 1, &
|
||
0,-1,-1, 0,-1, 1, &
|
||
-1, 0,-1, -1, 0, 1, &
|
||
1, 0,-1, 1, 0, 1, &
|
||
! Slip family 10 {011)<1-11]/2
|
||
1,-1, 1, 0, 1, 1, &
|
||
1, 1,-1, 0, 1, 1, &
|
||
1, 1, 1, 0, 1,-1, &
|
||
-1, 1, 1, 0, 1,-1, &
|
||
1,-1,-1, 1, 0, 1, &
|
||
-1,-1, 1, 1, 0, 1, &
|
||
1, 1, 1, 1, 0,-1, &
|
||
1,-1, 1, 1, 0,-1, &
|
||
! Slip family 11 {011)<100]
|
||
1, 0, 0, 0, 1, 1, &
|
||
1, 0, 0, 0, 1,-1, &
|
||
0, 1, 0, 1, 0, 1, &
|
||
0, 1, 0, 1, 0,-1, &
|
||
! Slip family 12 {211)<01-1]
|
||
0, 1,-1, 2, 1, 1, &
|
||
0,-1,-1, 2,-1, 1, &
|
||
1, 0,-1, 1, 2, 1, &
|
||
-1, 0,-1, -1, 2, 1, &
|
||
0, 1,-1, -2, 1, 1, &
|
||
0,-1,-1, -2,-1, 1, &
|
||
-1, 0,-1, -1,-2, 1, &
|
||
1, 0,-1, 1,-2, 1, &
|
||
! Slip family 13 {211)<-111]/2
|
||
-1, 1, 1, 2, 1, 1, &
|
||
-1,-1, 1, 2,-1, 1, &
|
||
1,-1, 1, 1, 2, 1, &
|
||
-1,-1, 1, -1, 2, 1, &
|
||
1, 1, 1, -2, 1, 1, &
|
||
1,-1, 1, -2,-1, 1, &
|
||
-1, 1, 1, -1,-2, 1, &
|
||
1, 1, 1, 1,-2, 1 &
|
||
],pReal),[ 3_pInt + 3_pInt,LATTICE_bct_Nslip]) !< slip systems for bct sorted by Bieler
|
||
|
||
integer(pInt), dimension(LATTICE_bct_Nslip,LATTICE_bct_Nslip), parameter, public :: &
|
||
LATTICE_bct_interactionSlipSlip = reshape(int( [&
|
||
1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, &
|
||
2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, &
|
||
!
|
||
6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, &
|
||
6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, &
|
||
!
|
||
12, 12, 11, 11, 9, 10, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
|
||
12, 12, 11, 11, 10, 9, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
|
||
!
|
||
20, 20, 19, 19, 18, 18, 16, 17, 17, 17, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
|
||
20, 20, 19, 19, 18, 18, 17, 16, 17, 17, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
|
||
20, 20, 19, 19, 18, 18, 17, 17, 16, 17, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
|
||
20, 20, 19, 19, 18, 18, 17, 17, 17, 16, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
|
||
!
|
||
30, 30, 29, 29, 28, 28, 27, 27, 27, 27, 25, 26, 35, 35, 35, 35, 47, 47, 61, 61, 77, 77, 77, 77, 95, 95, 95, 95, 95, 95, 95, 95, 115, 115, 115, 115, 137,137,137,137,137,137,137,137, 161,161,161,161,161,161,161,161, &
|
||
30, 30, 29, 29, 28, 28, 27, 27, 27, 27, 26, 25, 35, 35, 35, 35, 47, 47, 61, 61, 77, 77, 77, 77, 95, 95, 95, 95, 95, 95, 95, 95, 115, 115, 115, 115, 137,137,137,137,137,137,137,137, 161,161,161,161,161,161,161,161, &
|
||
!
|
||
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 36, 37, 37, 37, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
|
||
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 37, 36, 37, 37, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
|
||
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 37, 37, 36, 37, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
|
||
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 37, 37, 37, 36, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
|
||
!
|
||
56, 56, 55, 55, 54, 54, 53, 53, 53, 53, 52, 52, 51, 51, 51, 51, 49, 50, 63, 63, 79, 79, 79, 79, 97, 97, 97, 97, 97, 97, 97, 97, 117, 117, 117, 117, 139,139,139,139,139,139,139,139, 163,163,163,163,163,163,163,163, &
|
||
56, 56, 55, 55, 54, 54, 53, 53, 53, 53, 52, 52, 51, 51, 51, 51, 50, 49, 63, 63, 79, 79, 79, 79, 97, 97, 97, 97, 97, 97, 97, 97, 117, 117, 117, 117, 139,139,139,139,139,139,139,139, 163,163,163,163,163,163,163,163, &
|
||
!
|
||
72, 72, 71, 71, 70, 70, 69, 69, 69, 69, 68, 68, 67, 67, 67, 67, 66, 66, 64, 65, 80, 80, 80, 80, 98, 98, 98, 98, 98, 98, 98, 98, 118, 118, 118, 118, 140,140,140,140,140,140,140,140, 164,164,164,164,164,164,164,164, &
|
||
72, 72, 71, 71, 70, 70, 69, 69, 69, 69, 68, 68, 67, 67, 67, 67, 66, 66, 65, 64, 80, 80, 80, 80, 98, 98, 98, 98, 98, 98, 98, 98, 118, 118, 118, 118, 140,140,140,140,140,140,140,140, 164,164,164,164,164,164,164,164, &
|
||
!
|
||
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 81, 82, 82, 82, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
|
||
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 82, 81, 82, 82, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
|
||
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 82, 82, 81, 82, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
|
||
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 82, 82, 82, 81, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
|
||
!
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 100,101,101,101,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,100,101,101,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,100,101,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,100,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,100,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,101,100,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,101,101,100,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,101,101,101,100, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
|
||
!
|
||
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 122, 122, 122, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
|
||
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 121, 122, 122, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
|
||
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 122, 121, 122, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
|
||
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 122, 122, 121, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
|
||
!
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 144,145,145,145,145,145,145,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,144,145,145,145,145,145,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,144,145,145,145,145,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,144,145,145,145,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,144,145,145,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,145,144,145,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,145,145,144,145, 168,168,168,168,168,168,168,168, &
|
||
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,145,145,145,144, 168,168,168,168,168,168,168,168, &
|
||
!
|
||
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, 169,170,170,170,170,170,170,170, &
|
||
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, 170,169,170,170,170,170,170,170, &
|
||
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, 170,170,169,170,170,170,170,170, &
|
||
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, 170,170,170,169,170,170,170,170, &
|
||
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, 170,170,170,170,169,170,170,170, &
|
||
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, 169,170,170,170,170,169,170,170, &
|
||
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 :: &
|
||
LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< total # of cleavage systems per family for isotropic
|
||
|
||
integer(pInt), parameter, private :: &
|
||
LATTICE_iso_Ncleavage = 3_pInt !< total # of cleavage systems for bcc
|
||
|
||
real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: &
|
||
LATTICE_iso_systemCleavage = reshape(real([&
|
||
! Cleavage direction Plane normal
|
||
0, 1, 0, 1, 0, 0, &
|
||
0, 0, 1, 0, 1, 0, &
|
||
1, 0, 0, 0, 0, 1 &
|
||
],pReal),[ 3_pInt + 3_pInt,LATTICE_iso_Ncleavage])
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! orthorhombic
|
||
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
|
||
LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< total # of cleavage systems per family for orthotropic
|
||
|
||
integer(pInt), parameter, private :: &
|
||
LATTICE_ortho_Ncleavage = 3_pInt !< total # of cleavage systems for bcc
|
||
|
||
real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: &
|
||
LATTICE_ortho_systemCleavage = reshape(real([&
|
||
! Cleavage direction Plane normal
|
||
0, 1, 0, 1, 0, 0, &
|
||
0, 0, 1, 0, 1, 0, &
|
||
1, 0, 0, 0, 0, 1 &
|
||
],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage])
|
||
|
||
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
|
||
lattice_C66, lattice_trans_C66
|
||
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
|
||
lattice_C3333, lattice_trans_C3333
|
||
real(pReal), dimension(:), allocatable, public, protected :: &
|
||
lattice_mu, &
|
||
lattice_nu, &
|
||
lattice_trans_mu, &
|
||
lattice_trans_nu
|
||
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
|
||
lattice_thermalConductivity33, &
|
||
lattice_thermalExpansion33, &
|
||
lattice_damageDiffusion33, &
|
||
lattice_vacancyfluxDiffusion33, &
|
||
lattice_vacancyfluxMobility33, &
|
||
lattice_porosityDiffusion33, &
|
||
lattice_hydrogenfluxDiffusion33, &
|
||
lattice_hydrogenfluxMobility33
|
||
real(pReal), dimension(:), allocatable, public, protected :: &
|
||
lattice_damageMobility, &
|
||
lattice_porosityMobility, &
|
||
lattice_massDensity, &
|
||
lattice_specificHeat, &
|
||
lattice_vacancyFormationEnergy, &
|
||
lattice_vacancySurfaceEnergy, &
|
||
lattice_vacancyVol, &
|
||
lattice_hydrogenFormationEnergy, &
|
||
lattice_hydrogenSurfaceEnergy, &
|
||
lattice_hydrogenVol, &
|
||
lattice_referenceTemperature, &
|
||
lattice_equilibriumVacancyConcentration, &
|
||
lattice_equilibriumHydrogenConcentration
|
||
enum, bind(c)
|
||
enumerator :: LATTICE_undefined_ID, &
|
||
LATTICE_iso_ID, &
|
||
LATTICE_fcc_ID, &
|
||
LATTICE_bcc_ID, &
|
||
LATTICE_hex_ID, &
|
||
LATTICE_bct_ID, &
|
||
LATTICE_ort_ID
|
||
end enum
|
||
integer(kind(LATTICE_undefined_ID)), dimension(:), allocatable, public, protected :: &
|
||
lattice_structure, trans_lattice_structure
|
||
|
||
|
||
|
||
integer(pInt), dimension(2), parameter, private :: &
|
||
lattice_NsymOperations = [24_pInt,12_pInt]
|
||
|
||
real(pReal), dimension(4,36), parameter, private :: &
|
||
lattice_symOperations = reshape([&
|
||
1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations
|
||
0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal, & ! 2-fold symmetry
|
||
0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, &
|
||
0.0_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.0_pReal, &
|
||
0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, -0.7071067811865476_pReal, &
|
||
0.0_pReal, -0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, &
|
||
0.0_pReal, 0.7071067811865476_pReal, -0.7071067811865476_pReal, 0.0_pReal, &
|
||
0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, & ! 3-fold symmetry
|
||
-0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, &
|
||
0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, &
|
||
-0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, &
|
||
0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, &
|
||
-0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, &
|
||
0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, &
|
||
-0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, &
|
||
0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, & ! 4-fold symmetry
|
||
0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, &
|
||
-0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, &
|
||
0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, &
|
||
0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, &
|
||
-0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, &
|
||
0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, &
|
||
0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, &
|
||
-0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, &
|
||
!
|
||
1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! hexagonal symmetry operations
|
||
0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & ! 2-fold symmetry
|
||
0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, &
|
||
0.0_pReal, 0.5_pReal, 0.866025403784439_pReal, 0.0_pReal, &
|
||
0.0_pReal, -0.5_pReal, 0.866025403784439_pReal, 0.0_pReal, &
|
||
0.0_pReal, 0.866025403784439_pReal, 0.5_pReal, 0.0_pReal, &
|
||
0.0_pReal, -0.866025403784439_pReal, 0.5_pReal, 0.0_pReal, &
|
||
0.866025403784439_pReal, 0.0_pReal, 0.0_pReal, 0.5_pReal, & ! 6-fold symmetry
|
||
-0.866025403784439_pReal, 0.0_pReal, 0.0_pReal, 0.5_pReal, &
|
||
0.5_pReal, 0.0_pReal, 0.0_pReal, 0.866025403784439_pReal, &
|
||
-0.5_pReal, 0.0_pReal, 0.0_pReal, 0.866025403784439_pReal, &
|
||
0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal &
|
||
],[4,36]) !< Symmetry operations as quaternions 24 for cubic, 12 for hexagonal = 36
|
||
|
||
! use this later on to substitute the matrix above
|
||
! if self.lattice == 'cubic':
|
||
! symQuats = [
|
||
! [ 1.0,0.0,0.0,0.0 ],
|
||
! [ 0.0,1.0,0.0,0.0 ],
|
||
! [ 0.0,0.0,1.0,0.0 ],
|
||
! [ 0.0,0.0,0.0,1.0 ],
|
||
! [ 0.0, 0.0, 0.5*math.sqrt(2), 0.5*math.sqrt(2) ],
|
||
! [ 0.0, 0.0, 0.5*math.sqrt(2),-0.5*math.sqrt(2) ],
|
||
! [ 0.0, 0.5*math.sqrt(2), 0.0, 0.5*math.sqrt(2) ],
|
||
! [ 0.0, 0.5*math.sqrt(2), 0.0,-0.5*math.sqrt(2) ],
|
||
! [ 0.0, 0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0 ],
|
||
! [ 0.0,-0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0 ],
|
||
! [ 0.5, 0.5, 0.5, 0.5 ],
|
||
! [-0.5, 0.5, 0.5, 0.5 ],
|
||
! [-0.5, 0.5, 0.5,-0.5 ],
|
||
! [-0.5, 0.5,-0.5, 0.5 ],
|
||
! [-0.5,-0.5, 0.5, 0.5 ],
|
||
! [-0.5,-0.5, 0.5,-0.5 ],
|
||
! [-0.5,-0.5,-0.5, 0.5 ],
|
||
! [-0.5, 0.5,-0.5,-0.5 ],
|
||
! [-0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
|
||
! [ 0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
|
||
! [-0.5*math.sqrt(2), 0.0, 0.5*math.sqrt(2), 0.0 ],
|
||
! [-0.5*math.sqrt(2), 0.0,-0.5*math.sqrt(2), 0.0 ],
|
||
! [-0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0, 0.0 ],
|
||
! [-0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0, 0.0 ],
|
||
! ]
|
||
! elif self.lattice == 'hexagonal':
|
||
! symQuats = [
|
||
! [ 1.0,0.0,0.0,0.0 ],
|
||
! [ 0.0,1.0,0.0,0.0 ],
|
||
! [ 0.0,0.0,1.0,0.0 ],
|
||
! [ 0.0,0.0,0.0,1.0 ],
|
||
! [-0.5*math.sqrt(3), 0.0, 0.0, 0.5 ],
|
||
! [-0.5*math.sqrt(3), 0.0, 0.0,-0.5 ],
|
||
! [ 0.0, 0.5*math.sqrt(3), 0.5, 0.0 ],
|
||
! [ 0.0,-0.5*math.sqrt(3), 0.5, 0.0 ],
|
||
! [ 0.0, 0.5,-0.5*math.sqrt(3), 0.0 ],
|
||
! [ 0.0,-0.5,-0.5*math.sqrt(3), 0.0 ],
|
||
! [ 0.5, 0.0, 0.0, 0.5*math.sqrt(3) ],
|
||
! [-0.5, 0.0, 0.0, 0.5*math.sqrt(3) ],
|
||
! ]
|
||
! elif self.lattice == 'tetragonal':
|
||
! symQuats = [
|
||
! [ 1.0,0.0,0.0,0.0 ],
|
||
! [ 0.0,1.0,0.0,0.0 ],
|
||
! [ 0.0,0.0,1.0,0.0 ],
|
||
! [ 0.0,0.0,0.0,1.0 ],
|
||
! [ 0.0, 0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0 ],
|
||
! [ 0.0,-0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0 ],
|
||
! [ 0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
|
||
! [-0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
|
||
! ]
|
||
! elif self.lattice == 'orthorhombic':
|
||
! symQuats = [
|
||
! [ 1.0,0.0,0.0,0.0 ],
|
||
! [ 0.0,1.0,0.0,0.0 ],
|
||
! [ 0.0,0.0,1.0,0.0 ],
|
||
! [ 0.0,0.0,0.0,1.0 ],
|
||
! ]
|
||
! else:
|
||
! symQuats = [
|
||
! [ 1.0,0.0,0.0,0.0 ],
|
||
! ]
|
||
|
||
public :: &
|
||
lattice_init, &
|
||
lattice_qDisorientation, &
|
||
LATTICE_fcc_ID, &
|
||
LATTICE_bcc_ID, &
|
||
LATTICE_bct_ID, &
|
||
LATTICE_hex_ID
|
||
|
||
contains
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
!> @brief Module initialization
|
||
!--------------------------------------------------------------------------------------------------
|
||
subroutine lattice_init
|
||
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
|
||
use IO, only: &
|
||
IO_open_file,&
|
||
IO_open_jobFile_stat, &
|
||
IO_countSections, &
|
||
IO_error, &
|
||
IO_timeStamp, &
|
||
IO_EOF, &
|
||
IO_read, &
|
||
IO_lc, &
|
||
IO_getTag, &
|
||
IO_isBlank, &
|
||
IO_stringPos, &
|
||
IO_stringValue, &
|
||
IO_floatValue
|
||
use material, only: &
|
||
material_configfile, &
|
||
material_localFileExt, &
|
||
material_partPhase
|
||
use debug, only: &
|
||
debug_level, &
|
||
debug_lattice, &
|
||
debug_levelBasic
|
||
use numerics, only: &
|
||
worldrank
|
||
|
||
implicit none
|
||
integer(pInt), parameter :: FILEUNIT = 200_pInt
|
||
integer(pInt) :: Nphases
|
||
character(len=65536) :: &
|
||
tag = '', &
|
||
line = ''
|
||
integer(pInt), allocatable, dimension(:) :: chunkPos
|
||
integer(pInt) :: section = 0_pInt,i
|
||
real(pReal), dimension(:), allocatable :: &
|
||
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
|
||
|
||
mainProcess: if (worldrank == 0) then
|
||
write(6,'(/,a)') ' <<<+- lattice init -+>>>'
|
||
write(6,'(a)') ' $Id$'
|
||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||
#include "compilation_info.f90"
|
||
endif mainProcess
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! consistency checks
|
||
|
||
if (LATTICE_maxNslip /= maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,LATTICE_bct_Nslip])) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNslip')
|
||
if (LATTICE_maxNtwin /= maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin])) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNtwin')
|
||
if (LATTICE_maxNtrans /= maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans])) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNtrans')
|
||
if (LATTICE_maxNnonSchmid /= maxval([lattice_fcc_NnonSchmid,lattice_bcc_NnonSchmid,&
|
||
lattice_hex_NnonSchmid])) call IO_error(0_pInt,ext_msg = 'LATTICE_maxNnonSchmid')
|
||
|
||
if (LATTICE_fcc_Nslip /= sum(lattice_fcc_NslipSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Nslip')
|
||
if (LATTICE_bcc_Nslip /= sum(lattice_bcc_NslipSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Nslip')
|
||
if (LATTICE_hex_Nslip /= sum(lattice_hex_NslipSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Nslip')
|
||
if (LATTICE_bct_Nslip /= sum(lattice_bct_NslipSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Nslip')
|
||
|
||
|
||
|
||
|
||
if (LATTICE_fcc_Ntwin /= sum(lattice_fcc_NtwinSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ntwin')
|
||
if (LATTICE_bcc_Ntwin /= sum(lattice_bcc_NtwinSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ntwin')
|
||
if (LATTICE_hex_Ntwin /= sum(lattice_hex_NtwinSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ntwin')
|
||
if (LATTICE_bct_Ntwin /= sum(lattice_bct_NtwinSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ntwin')
|
||
|
||
|
||
|
||
if (LATTICE_fcc_Ntrans /= sum(lattice_fcc_NtransSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ntrans')
|
||
if (LATTICE_bcc_Ntrans /= sum(lattice_bcc_NtransSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ntrans')
|
||
if (LATTICE_hex_Ntrans /= sum(lattice_hex_NtransSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ntrans')
|
||
if (LATTICE_bct_Ntrans /= sum(lattice_bct_NtransSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ntrans')
|
||
|
||
if (LATTICE_fcc_Ncleavage /= sum(lattice_fcc_NcleavageSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ncleavage')
|
||
if (LATTICE_bcc_Ncleavage /= sum(lattice_bcc_NcleavageSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ncleavage')
|
||
if (LATTICE_hex_Ncleavage /= sum(lattice_hex_NcleavageSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ncleavage')
|
||
if (LATTICE_bct_Ncleavage /= sum(lattice_bct_NcleavageSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ncleavage')
|
||
if (LATTICE_iso_Ncleavage /= sum(lattice_iso_NcleavageSystem)) &
|
||
call IO_error(0_pInt,ext_msg = 'LATTICE_iso_Ncleavage')
|
||
|
||
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')
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! read from material configuration file
|
||
if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present...
|
||
call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file
|
||
Nphases = IO_countSections(FILEUNIT,material_partPhase)
|
||
|
||
if(Nphases<1_pInt) &
|
||
call IO_error(160_pInt,Nphases, ext_msg='No phases found')
|
||
|
||
if (iand(debug_level(debug_lattice),debug_levelBasic) /= 0_pInt) then
|
||
write(6,'(a16,1x,i5)') ' # phases:',Nphases
|
||
endif
|
||
|
||
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(lattice_C3333(3,3,3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_trans_C66(6,6,Nphases), source=0.0_pReal)
|
||
allocate(lattice_trans_C3333(3,3,3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_thermalConductivity33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_thermalExpansion33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_damageDiffusion33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_vacancyfluxDiffusion33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_vacancyfluxMobility33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_PorosityDiffusion33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_hydrogenfluxDiffusion33(3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_hydrogenfluxMobility33 (3,3,Nphases), source=0.0_pReal)
|
||
allocate(lattice_damageMobility ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_PorosityMobility ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_massDensity ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_specificHeat ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_vacancyFormationEnergy ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_vacancySurfaceEnergy ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_vacancyVol ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_hydrogenFormationEnergy( Nphases), source=0.0_pReal)
|
||
allocate(lattice_hydrogenSurfaceEnergy ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_hydrogenVol ( Nphases), source=0.0_pReal)
|
||
allocate(lattice_referenceTemperature ( Nphases), source=300.0_pReal)
|
||
allocate(lattice_equilibriumVacancyConcentration(Nphases), source=0.0_pReal)
|
||
allocate(lattice_equilibriumHydrogenConcentration(Nphases),source=0.0_pReal)
|
||
|
||
allocate(lattice_mu(Nphases), source=0.0_pReal)
|
||
allocate(lattice_nu(Nphases), source=0.0_pReal)
|
||
allocate(lattice_trans_mu(Nphases), source=0.0_pReal)
|
||
allocate(lattice_trans_nu(Nphases), source=0.0_pReal)
|
||
|
||
allocate(lattice_NnonSchmid(Nphases), source=0_pInt)
|
||
allocate(lattice_Sslip(3,3,1+2*lattice_maxNnonSchmid,lattice_maxNslip,Nphases),source=0.0_pReal)
|
||
allocate(lattice_Sslip_v(6,1+2*lattice_maxNnonSchmid,lattice_maxNslip,Nphases),source=0.0_pReal)
|
||
allocate(lattice_Scleavage(3,3,3,lattice_maxNslip,Nphases),source=0.0_pReal)
|
||
allocate(lattice_Scleavage_v(6,3,lattice_maxNslip,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)
|
||
allocate(lattice_sn(3,lattice_maxNslip,Nphases),source=0.0_pReal)
|
||
|
||
allocate(lattice_Qtwin(3,3,lattice_maxNtwin,Nphases),source=0.0_pReal)
|
||
allocate(lattice_Stwin(3,3,lattice_maxNtwin,Nphases),source=0.0_pReal)
|
||
allocate(lattice_Stwin_v(6,lattice_maxNtwin,Nphases),source=0.0_pReal)
|
||
allocate(lattice_td(3,lattice_maxNtwin,Nphases),source=0.0_pReal)
|
||
allocate(lattice_tt(3,lattice_maxNtwin,Nphases),source=0.0_pReal)
|
||
allocate(lattice_tn(3,lattice_maxNtwin,Nphases),source=0.0_pReal)
|
||
|
||
allocate(lattice_shearTwin(lattice_maxNtwin,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(lattice_Strans_v(6,lattice_maxNtrans,Nphases),source=0.0_pReal)
|
||
allocate(lattice_projectionTrans(lattice_maxNtrans,lattice_maxNtrans,Nphases),source=0.0_pReal)
|
||
|
||
allocate(lattice_NslipSystem(lattice_maxNslipFamily,Nphases),source=0_pInt)
|
||
allocate(lattice_NtwinSystem(lattice_maxNtwinFamily,Nphases),source=0_pInt)
|
||
allocate(lattice_NtransSystem(lattice_maxNtransFamily,Nphases),source=0_pInt)
|
||
allocate(lattice_NcleavageSystem(lattice_maxNcleavageFamily,Nphases),source=0_pInt)
|
||
|
||
allocate(lattice_interactionSlipSlip(lattice_maxNslip,lattice_maxNslip,Nphases),source=0_pInt) ! other:me
|
||
allocate(lattice_interactionSlipTwin(lattice_maxNslip,lattice_maxNtwin,Nphases),source=0_pInt) ! other:me
|
||
allocate(lattice_interactionTwinSlip(lattice_maxNtwin,lattice_maxNslip,Nphases),source=0_pInt) ! other:me
|
||
allocate(lattice_interactionTwinTwin(lattice_maxNtwin,lattice_maxNtwin,Nphases),source=0_pInt) ! other:me
|
||
allocate(lattice_interactionSlipTrans(lattice_maxNslip,lattice_maxNtrans,Nphases),source=0_pInt) ! other:me
|
||
allocate(lattice_interactionTransSlip(lattice_maxNtrans,lattice_maxNslip,Nphases),source=0_pInt) ! other:me
|
||
allocate(lattice_interactionTransTrans(lattice_maxNtrans,lattice_maxNtrans,Nphases),source=0_pInt) ! other:me
|
||
|
||
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)
|
||
|
||
rewind(fileUnit)
|
||
line = '' ! to have it initialized
|
||
section = 0_pInt ! - " -
|
||
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to <Phase>
|
||
line = IO_read(fileUnit)
|
||
enddo
|
||
|
||
do while (trim(line) /= IO_EOF) ! read through sections of material part
|
||
line = IO_read(fileUnit)
|
||
if (IO_isBlank(line)) cycle ! skip empty lines
|
||
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
|
||
line = IO_read(fileUnit, .true.) ! reset IO_read
|
||
exit
|
||
endif
|
||
if (IO_getTag(line,'[',']') /= '') then ! next section
|
||
section = section + 1_pInt
|
||
endif
|
||
if (section > 0_pInt) then
|
||
chunkPos = IO_stringPos(line)
|
||
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
|
||
select case(tag)
|
||
case ('lattice_structure')
|
||
select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt))))
|
||
case('iso','isotropic')
|
||
lattice_structure(section) = LATTICE_iso_ID
|
||
case('fcc')
|
||
lattice_structure(section) = LATTICE_fcc_ID
|
||
case('bcc')
|
||
lattice_structure(section) = LATTICE_bcc_ID
|
||
case('hex','hexagonal')
|
||
lattice_structure(section) = LATTICE_hex_ID
|
||
case('bct')
|
||
lattice_structure(section) = LATTICE_bct_ID
|
||
case('ort','orthorhombic')
|
||
lattice_structure(section) = LATTICE_ort_ID
|
||
case default
|
||
call IO_error(130_pInt,ext_msg=trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt))))
|
||
end select
|
||
case('trans_lattice_structure')
|
||
select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt))))
|
||
case('bcc')
|
||
trans_lattice_structure(section) = LATTICE_bcc_ID
|
||
case('hex','hexagonal','hcp')
|
||
trans_lattice_structure(section) = LATTICE_hex_ID
|
||
end select
|
||
case ('c11')
|
||
lattice_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c12')
|
||
lattice_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c13')
|
||
lattice_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c22')
|
||
lattice_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c23')
|
||
lattice_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c33')
|
||
lattice_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c44')
|
||
lattice_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c55')
|
||
lattice_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('c66')
|
||
lattice_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
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')
|
||
lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('thermal_conductivity22')
|
||
lattice_thermalConductivity33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('thermal_conductivity33')
|
||
lattice_thermalConductivity33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('thermal_expansion11')
|
||
lattice_thermalExpansion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('thermal_expansion22')
|
||
lattice_thermalExpansion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
case ('thermal_expansion33')
|
||
lattice_thermalExpansion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
|
||
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
|
||
|
||
do i = 1_pInt,Nphases
|
||
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
|
||
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))
|
||
enddo
|
||
|
||
deallocate(CoverA,CoverA_trans,a_fcc,a_bcc)
|
||
|
||
end subroutine lattice_init
|
||
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
!> @brief Calculation of Schmid matrices, etc.
|
||
!--------------------------------------------------------------------------------------------------
|
||
subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
|
||
use prec, only: &
|
||
tol_math_check
|
||
use math, only: &
|
||
math_vectorproduct, &
|
||
math_tensorproduct, &
|
||
math_norm3, &
|
||
math_mul33x33, &
|
||
math_mul33x3, &
|
||
math_transpose33, &
|
||
math_trace33, &
|
||
math_symmetric33, &
|
||
math_Mandel33to6, &
|
||
math_Mandel3333to66, &
|
||
math_Voigt66to3333, &
|
||
math_axisAngleToR, &
|
||
INRAD, &
|
||
MATH_I3
|
||
use IO, only: &
|
||
IO_error, &
|
||
IO_warning
|
||
|
||
implicit none
|
||
integer(pInt), intent(in) :: myPhase
|
||
real(pReal), intent(in) :: &
|
||
CoverA, &
|
||
CoverA_trans, &
|
||
a_fcc, &
|
||
a_bcc
|
||
|
||
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(3,lattice_maxNtwin) :: &
|
||
td, tn
|
||
real(pReal), dimension(lattice_maxNtwin) :: &
|
||
ts
|
||
real(pReal), dimension(3,lattice_maxNtrans) :: &
|
||
xtr, ytr, ztr
|
||
real(pReal), dimension(3,3,lattice_maxNtrans) :: &
|
||
Rtr, Utr, Btr, Qtr, Str
|
||
real(pReal), dimension(3,lattice_maxNcleavage) :: &
|
||
cd, cn, ct
|
||
integer(pInt) :: &
|
||
i,j, &
|
||
myNslip = 0_pInt, myNtwin = 0_pInt, myNtrans = 0_pInt, myNcleavage = 0_pInt
|
||
|
||
lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),&
|
||
lattice_C66(1:6,1:6,myPhase))
|
||
|
||
lattice_mu(myPhase) = 0.2_pReal *( lattice_C66(1,1,myPhase) &
|
||
- lattice_C66(1,2,myPhase) &
|
||
+ 3.0_pReal*lattice_C66(4,4,myPhase)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
|
||
lattice_nu(myPhase) = ( lattice_C66(1,1,myPhase) &
|
||
+ 4.0_pReal*lattice_C66(1,2,myPhase) &
|
||
- 2.0_pReal*lattice_C66(4,4,myPhase)) &
|
||
/( 4.0_pReal*lattice_C66(1,1,myPhase) &
|
||
+ 6.0_pReal*lattice_C66(1,2,myPhase) &
|
||
+ 2.0_pReal*lattice_C66(4,4,myPhase))! C12iso/(C11iso+C12iso) with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
|
||
lattice_C3333(1:3,1:3,1:3,1:3,myPhase) = math_Voigt66to3333(lattice_C66(1:6,1:6,myPhase)) ! Literature data is Voigt
|
||
lattice_C66(1:6,1:6,myPhase) = math_Mandel3333to66(lattice_C3333(1:3,1:3,1:3,1:3,myPhase)) ! DAMASK uses Mandel
|
||
do i = 1_pInt, 6_pInt
|
||
if (abs(lattice_C66(i,i,myPhase))<tol_math_check) &
|
||
call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
|
||
enddo
|
||
|
||
lattice_thermalConductivity33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_thermalConductivity33(1:3,1:3,myPhase))
|
||
lattice_thermalExpansion33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_thermalExpansion33(1:3,1:3,myPhase))
|
||
lattice_DamageDiffusion33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_DamageDiffusion33(1:3,1:3,myPhase))
|
||
lattice_vacancyfluxDiffusion33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_vacancyfluxDiffusion33(1:3,1:3,myPhase))
|
||
lattice_vacancyfluxMobility33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_vacancyfluxMobility33(1:3,1:3,myPhase))
|
||
lattice_PorosityDiffusion33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_PorosityDiffusion33(1:3,1:3,myPhase))
|
||
lattice_hydrogenfluxDiffusion33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_hydrogenfluxDiffusion33(1:3,1:3,myPhase))
|
||
lattice_hydrogenfluxMobility33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
|
||
lattice_hydrogenfluxMobility33(1:3,1:3,myPhase))
|
||
|
||
select case(lattice_structure(myPhase))
|
||
!--------------------------------------------------------------------------------------------------
|
||
! fcc
|
||
case (LATTICE_fcc_ID)
|
||
myNslip = lattice_fcc_Nslip
|
||
myNtwin = lattice_fcc_Ntwin
|
||
myNtrans = lattice_fcc_Ntrans
|
||
myNcleavage = lattice_fcc_Ncleavage
|
||
do i = 1_pInt,myNslip ! assign slip system vectors
|
||
sd(1:3,i) = lattice_fcc_systemSlip(1:3,i)
|
||
sn(1:3,i) = lattice_fcc_systemSlip(4:6,i)
|
||
enddo
|
||
do i = 1_pInt,myNtwin ! assign twin system vectors and shears
|
||
td(1:3,i) = lattice_fcc_systemTwin(1:3,i)
|
||
tn(1:3,i) = lattice_fcc_systemTwin(4:6,i)
|
||
ts(i) = lattice_fcc_shearTwin(i)
|
||
enddo
|
||
do i = 1_pInt, myNcleavage ! assign cleavage system vectors
|
||
cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/math_norm3(lattice_fcc_systemCleavage(1:3,i))
|
||
cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/math_norm3(lattice_fcc_systemCleavage(4:6,i))
|
||
ct(1:3,i) = math_vectorproduct(cd(1:3,i),cn(1:3,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_tensorproduct(xtr(1:3,i), xtr(1:3,i)) + &
|
||
sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct(ytr(1:3,i), ytr(1:3,i)) + &
|
||
sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct(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)/math_norm3(lattice_fccTohex_systemTrans(1:3,i))
|
||
ztr(1:3,i) = lattice_fccTohex_systemTrans(4:6,i)/math_norm3(lattice_fccTohex_systemTrans(4:6,i))
|
||
ytr(1:3,i) = -math_vectorproduct(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, math_transpose33(Rtr(1:3,1:3,i))))
|
||
Str(1:3,1:3,i) = Str(1:3,1:3,i) - MATH_I3
|
||
enddo
|
||
case default
|
||
Qtr = 0.0_pReal
|
||
Str = 0.0_pReal
|
||
end select
|
||
|
||
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_fcc_NslipSystem
|
||
lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_fcc_NtwinSystem
|
||
lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_fcc_NtransSystem
|
||
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_fcc_NcleavageSystem
|
||
lattice_NnonSchmid(myPhase) = lattice_fcc_NnonSchmid
|
||
lattice_interactionSlipSlip(1:myNslip,1:myNslip,myPhase) = lattice_fcc_interactionSlipSlip
|
||
lattice_interactionSlipTwin(1:myNslip,1:myNtwin,myPhase) = lattice_fcc_interactionSlipTwin
|
||
lattice_interactionTwinSlip(1:myNtwin,1:myNslip,myPhase) = lattice_fcc_interactionTwinSlip
|
||
lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myPhase) = lattice_fcc_interactionTwinTwin
|
||
lattice_interactionSlipTrans(1:myNslip,1:myNtrans,myPhase) = lattice_fccTohex_interactionSlipTrans
|
||
lattice_interactionTransSlip(1:myNtrans,1:myNslip,myPhase) = lattice_fccTohex_interactionTransSlip
|
||
lattice_interactionTransTrans(1:myNtrans,1:myNtrans,myPhase) = lattice_fccTohex_interactionTransTrans
|
||
lattice_projectionTrans(1:myNtrans,1:myNtrans,myPhase) = LATTICE_fccTobcc_projectionTrans*&
|
||
LATTICE_fccTobcc_projectionTransFactor
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! bcc
|
||
case (LATTICE_bcc_ID)
|
||
myNslip = lattice_bcc_Nslip
|
||
myNtwin = lattice_bcc_Ntwin
|
||
myNtrans = lattice_bcc_Ntrans
|
||
myNcleavage = lattice_bcc_Ncleavage
|
||
do i = 1_pInt,myNslip ! assign slip system vectors
|
||
sd(1:3,i) = lattice_bcc_systemSlip(1:3,i)
|
||
sn(1:3,i) = lattice_bcc_systemSlip(4:6,i)
|
||
sdU = sd(1:3,i) / math_norm3(sd(1:3,i))
|
||
snU = sn(1:3,i) / math_norm3(sn(1:3,i))
|
||
! "np" and "nn" according to Gröger_etal2008, Acta Materialia 56 (2008) 5412–5425, table 1 (corresponds to their "n1" for positive and negative slip direction respectively)
|
||
np = math_mul33x3(math_axisAngleToR(sdU,60.0_pReal*INRAD), snU)
|
||
nn = math_mul33x3(math_axisAngleToR(-sdU,60.0_pReal*INRAD), snU)
|
||
! Schmid matrices with non-Schmid contributions according to Koester_etal2012, Acta Materialia 60 (2012) 3894–3901, eq. (17) ("n1" is replaced by either "np" or "nn" according to either positive or negative slip direction)
|
||
sns(1:3,1:3,1,1,i) = math_tensorproduct(sdU, np)
|
||
sns(1:3,1:3,2,1,i) = math_tensorproduct(-sdU, nn)
|
||
sns(1:3,1:3,1,2,i) = math_tensorproduct(math_vectorproduct(snU, sdU), snU)
|
||
sns(1:3,1:3,2,2,i) = math_tensorproduct(math_vectorproduct(snU, -sdU), snU)
|
||
sns(1:3,1:3,1,3,i) = math_tensorproduct(math_vectorproduct(np, sdU), np)
|
||
sns(1:3,1:3,2,3,i) = math_tensorproduct(math_vectorproduct(nn, -sdU), nn)
|
||
sns(1:3,1:3,1,4,i) = math_tensorproduct(snU, snU)
|
||
sns(1:3,1:3,2,4,i) = math_tensorproduct(snU, snU)
|
||
sns(1:3,1:3,1,5,i) = math_tensorproduct(math_vectorproduct(snU, sdU), math_vectorproduct(snU, sdU))
|
||
sns(1:3,1:3,2,5,i) = math_tensorproduct(math_vectorproduct(snU, -sdU), math_vectorproduct(snU, -sdU))
|
||
sns(1:3,1:3,1,6,i) = math_tensorproduct(sdU, sdU)
|
||
sns(1:3,1:3,2,6,i) = math_tensorproduct(-sdU, -sdU)
|
||
enddo
|
||
do i = 1_pInt,myNtwin ! assign twin system vectors and shears
|
||
td(1:3,i) = lattice_bcc_systemTwin(1:3,i)
|
||
tn(1:3,i) = lattice_bcc_systemTwin(4:6,i)
|
||
ts(i) = lattice_bcc_shearTwin(i)
|
||
enddo
|
||
do i = 1_pInt, myNcleavage ! assign cleavage system vectors
|
||
cd(1:3,i) = lattice_bcc_systemCleavage(1:3,i)/math_norm3(lattice_bcc_systemCleavage(1:3,i))
|
||
cn(1:3,i) = lattice_bcc_systemCleavage(4:6,i)/math_norm3(lattice_bcc_systemCleavage(4:6,i))
|
||
ct(1:3,i) = math_vectorproduct(cd(1:3,i),cn(1:3,i))
|
||
enddo
|
||
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_bcc_NslipSystem
|
||
lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_bcc_NtwinSystem
|
||
lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_bcc_NtransSystem
|
||
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_bcc_NcleavageSystem
|
||
lattice_NnonSchmid(myPhase) = lattice_bcc_NnonSchmid
|
||
lattice_interactionSlipSlip(1:myNslip,1:myNslip,myPhase) = lattice_bcc_interactionSlipSlip
|
||
lattice_interactionSlipTwin(1:myNslip,1:myNtwin,myPhase) = lattice_bcc_interactionSlipTwin
|
||
lattice_interactionTwinSlip(1:myNtwin,1:myNslip,myPhase) = lattice_bcc_interactionTwinSlip
|
||
lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myPhase) = lattice_bcc_interactionTwinTwin
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! hex (including conversion from miller-bravais (a1=a2=a3=c) to miller (a, b, c) indices)
|
||
case (LATTICE_hex_ID)
|
||
myNslip = lattice_hex_Nslip
|
||
myNtwin = lattice_hex_Ntwin
|
||
myNtrans = lattice_hex_Ntrans
|
||
myNcleavage = lattice_hex_Ncleavage
|
||
do i = 1_pInt,myNslip ! assign slip system vectors
|
||
sd(1,i) = lattice_hex_systemSlip(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)]
|
||
sd(2,i) = (lattice_hex_systemSlip(1,i)+2.0_pReal*lattice_hex_systemSlip(2,i))*&
|
||
0.5_pReal*sqrt(3.0_pReal)
|
||
sd(3,i) = lattice_hex_systemSlip(4,i)*CoverA
|
||
sn(1,i) = lattice_hex_systemSlip(5,i) ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
|
||
sn(2,i) = (lattice_hex_systemSlip(5,i)+2.0_pReal*lattice_hex_systemSlip(6,i))/sqrt(3.0_pReal)
|
||
sn(3,i) = lattice_hex_systemSlip(8,i)/CoverA
|
||
enddo
|
||
do i = 1_pInt,myNtwin ! assign twin system vectors and shears
|
||
td(1,i) = lattice_hex_systemTwin(1,i)*1.5_pReal
|
||
td(2,i) = (lattice_hex_systemTwin(1,i)+2.0_pReal*lattice_hex_systemTwin(2,i))*&
|
||
0.5_pReal*sqrt(3.0_pReal)
|
||
td(3,i) = lattice_hex_systemTwin(4,i)*CoverA
|
||
tn(1,i) = lattice_hex_systemTwin(5,i)
|
||
tn(2,i) = (lattice_hex_systemTwin(5,i)+2.0_pReal*lattice_hex_systemTwin(6,i))/sqrt(3.0_pReal)
|
||
tn(3,i) = lattice_hex_systemTwin(8,i)/CoverA
|
||
select case(lattice_hex_shearTwin(i)) ! from Christian & Mahajan 1995 p.29
|
||
case (1_pInt) ! <-10.1>{10.2}
|
||
ts(i) = (3.0_pReal-CoverA*CoverA)/sqrt(3.0_pReal)/CoverA
|
||
case (2_pInt) ! <11.6>{-1-1.1}
|
||
ts(i) = 1.0_pReal/CoverA
|
||
case (3_pInt) ! <10.-2>{10.1}
|
||
ts(i) = (4.0_pReal*CoverA*CoverA-9.0_pReal)/4.0_pReal/sqrt(3.0_pReal)/CoverA
|
||
case (4_pInt) ! <11.-3>{11.2}
|
||
ts(i) = 2.0_pReal*(CoverA*CoverA-2.0_pReal)/3.0_pReal/CoverA
|
||
end select
|
||
enddo
|
||
do i = 1_pInt, myNcleavage ! cleavage system vectors
|
||
cd(1,i) = lattice_hex_systemCleavage(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)]
|
||
cd(2,i) = (lattice_hex_systemCleavage(1,i)+2.0_pReal*lattice_hex_systemCleavage(2,i))*&
|
||
0.5_pReal*sqrt(3.0_pReal)
|
||
cd(3,i) = lattice_hex_systemCleavage(4,i)*CoverA
|
||
cd(1:3,1) = cd(1:3,i)/math_norm3(cd(1:3,i))
|
||
cn(1,i) = lattice_hex_systemCleavage(5,i) ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
|
||
cn(2,i) = (lattice_hex_systemCleavage(5,i)+2.0_pReal*lattice_hex_systemCleavage(6,i))/sqrt(3.0_pReal)
|
||
cn(3,i) = lattice_hex_systemCleavage(8,i)/CoverA
|
||
cn(1:3,1) = cn(1:3,i)/math_norm3(cn(1:3,i))
|
||
ct(1:3,i) = math_vectorproduct(cd(1:3,i),cn(1:3,i))
|
||
enddo
|
||
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_hex_NslipSystem
|
||
lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_hex_NtwinSystem
|
||
lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_hex_NtransSystem
|
||
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_hex_NcleavageSystem
|
||
lattice_NnonSchmid(myPhase) = lattice_hex_NnonSchmid
|
||
lattice_interactionSlipSlip(1:myNslip,1:myNslip,myPhase) = lattice_hex_interactionSlipSlip
|
||
lattice_interactionSlipTwin(1:myNslip,1:myNtwin,myPhase) = lattice_hex_interactionSlipTwin
|
||
lattice_interactionTwinSlip(1:myNtwin,1:myNslip,myPhase) = lattice_hex_interactionTwinSlip
|
||
lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myPhase) = lattice_hex_interactionTwinTwin
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! bct
|
||
case (LATTICE_bct_ID)
|
||
myNslip = lattice_bct_Nslip
|
||
myNtwin = lattice_bct_Ntwin
|
||
myNcleavage = lattice_bct_Ncleavage
|
||
do i = 1_pInt,myNslip ! assign slip system vectors
|
||
sd(1:2,i) = lattice_bct_systemSlip(1:2,i)
|
||
sd(3,i) = lattice_bct_systemSlip(3,i)*CoverA
|
||
sn(1:2,i) = lattice_bct_systemSlip(4:5,i)
|
||
sn(3,i) = lattice_bct_systemSlip(6,i)/CoverA
|
||
sdU = sd(1:3,i) / math_norm3(sd(1:3,i))
|
||
snU = sn(1:3,i) / math_norm3(sn(1:3,i))
|
||
enddo
|
||
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_bct_NslipSystem
|
||
lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_bct_NtwinSystem
|
||
lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_bct_NtransSystem
|
||
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_bct_NcleavageSystem
|
||
lattice_NnonSchmid(myPhase) = lattice_bct_NnonSchmid
|
||
lattice_interactionSlipSlip(1:myNslip,1:myNslip,myPhase) = lattice_bct_interactionSlipSlip
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! orthorhombic (no crystal plasticity)
|
||
case (LATTICE_ort_ID)
|
||
myNslip = 0_pInt
|
||
myNtwin = 0_pInt
|
||
myNtrans = 0_pInt
|
||
myNcleavage = lattice_ortho_Ncleavage
|
||
do i = 1_pInt, myNcleavage ! assign cleavage system vectors
|
||
cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/math_norm3(LATTICE_ortho_systemCleavage(1:3,i))
|
||
cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/math_norm3(LATTICE_ortho_systemCleavage(4:6,i))
|
||
ct(1:3,i) = math_vectorproduct(cd(1:3,i),cn(1:3,i))
|
||
enddo
|
||
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! isotropic (no crystal plasticity)
|
||
case (LATTICE_iso_ID)
|
||
myNslip = 0_pInt
|
||
myNtwin = 0_pInt
|
||
myNtrans = 0_pInt
|
||
myNcleavage = lattice_iso_Ncleavage
|
||
do i = 1_pInt, myNcleavage ! assign cleavage system vectors
|
||
cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/math_norm3(lattice_iso_systemCleavage(1:3,i))
|
||
cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/math_norm3(lattice_iso_systemCleavage(4:6,i))
|
||
ct(1:3,i) = math_vectorproduct(cd(1:3,i),cn(1:3,i))
|
||
enddo
|
||
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! something went wrong
|
||
case default
|
||
call IO_error(130_pInt,ext_msg='lattice_initializeStructure')
|
||
end select
|
||
|
||
|
||
do i = 1_pInt,myNslip ! store slip system vectors and Schmid matrix for my structure
|
||
lattice_sd(1:3,i,myPhase) = sd(1:3,i)/math_norm3(sd(1:3,i)) ! make unit vector
|
||
lattice_sn(1:3,i,myPhase) = sn(1:3,i)/math_norm3(sn(1:3,i)) ! make unit vector
|
||
lattice_st(1:3,i,myPhase) = math_vectorproduct(lattice_sd(1:3,i,myPhase), &
|
||
lattice_sn(1:3,i,myPhase))
|
||
lattice_Sslip(1:3,1:3,1,i,myPhase) = math_tensorproduct(lattice_sd(1:3,i,myPhase), &
|
||
lattice_sn(1:3,i,myPhase)) ! calculate Schmid matrix d \otimes n
|
||
do j = 1_pInt,lattice_NnonSchmid(myPhase)
|
||
lattice_Sslip(1:3,1:3,2*j ,i,myPhase) = sns(1:3,1:3,1,j,i)
|
||
lattice_Sslip(1:3,1:3,2*j+1,i,myPhase) = sns(1:3,1:3,2,j,i)
|
||
enddo
|
||
do j = 1_pInt,1_pInt+2_pInt*lattice_NnonSchmid(myPhase)
|
||
lattice_Sslip_v(1:6,j,i,myPhase) = &
|
||
math_Mandel33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase)))
|
||
enddo
|
||
if (abs(math_trace33(lattice_Sslip(1:3,1:3,1,i,myPhase))) > tol_math_check) &
|
||
call IO_error(0_pInt,myPhase,i,0_pInt,ext_msg = 'dilatational slip Schmid matrix')
|
||
enddo
|
||
do i = 1_pInt,myNtwin ! store twin system vectors and Schmid plus rotation matrix for my structure
|
||
lattice_td(1:3,i,myPhase) = td(1:3,i)/math_norm3(td(1:3,i)) ! make unit vector
|
||
lattice_tn(1:3,i,myPhase) = tn(1:3,i)/math_norm3(tn(1:3,i)) ! make unit vector
|
||
lattice_tt(1:3,i,myPhase) = math_vectorproduct(lattice_td(1:3,i,myPhase), &
|
||
lattice_tn(1:3,i,myPhase))
|
||
lattice_Stwin(1:3,1:3,i,myPhase) = math_tensorproduct(lattice_td(1:3,i,myPhase), &
|
||
lattice_tn(1:3,i,myPhase))
|
||
lattice_Stwin_v(1:6,i,myPhase) = math_Mandel33to6(math_symmetric33(lattice_Stwin(1:3,1:3,i,myPhase)))
|
||
lattice_Qtwin(1:3,1:3,i,myPhase) = math_axisAngleToR(tn(1:3,i),180.0_pReal*INRAD)
|
||
lattice_shearTwin(i,myPhase) = ts(i)
|
||
if (abs(math_trace33(lattice_Stwin(1:3,1:3,i,myPhase))) > tol_math_check) &
|
||
call IO_error(301_pInt,myPhase,ext_msg = 'dilatational twin Schmid matrix')
|
||
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_Strans_v(1:6,i,myPhase) = math_Mandel33to6(math_symmetric33(lattice_Strans(1:3,1:3,i,myPhase)))
|
||
enddo
|
||
do i = 1_pInt,myNcleavage ! store slip system vectors and Schmid matrix for my structure
|
||
lattice_Scleavage(1:3,1:3,1,i,myPhase) = math_tensorproduct(cd(1:3,i),cn(1:3,i))
|
||
lattice_Scleavage(1:3,1:3,2,i,myPhase) = math_tensorproduct(ct(1:3,i),cn(1:3,i))
|
||
lattice_Scleavage(1:3,1:3,3,i,myPhase) = math_tensorproduct(cn(1:3,i),cn(1:3,i))
|
||
do j = 1_pInt,3_pInt
|
||
lattice_Scleavage_v(1:6,j,i,myPhase) = &
|
||
math_Mandel33to6(math_symmetric33(lattice_Scleavage(1:3,1:3,j,i,myPhase)))
|
||
enddo
|
||
enddo
|
||
|
||
end subroutine lattice_initializeStructure
|
||
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
!> @brief Symmetrizes stiffness matrix according to lattice type
|
||
!--------------------------------------------------------------------------------------------------
|
||
pure function lattice_symmetrizeC66(struct,C66)
|
||
|
||
implicit none
|
||
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct
|
||
real(pReal), dimension(6,6), intent(in) :: C66
|
||
real(pReal), dimension(6,6) :: lattice_symmetrizeC66
|
||
integer(pInt) :: j,k
|
||
|
||
lattice_symmetrizeC66 = 0.0_pReal
|
||
|
||
select case(struct)
|
||
case (LATTICE_iso_ID)
|
||
forall(k=1_pInt:3_pInt)
|
||
forall(j=1_pInt:3_pInt) lattice_symmetrizeC66(k,j) = C66(1,2)
|
||
lattice_symmetrizeC66(k,k) = C66(1,1)
|
||
lattice_symmetrizeC66(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
|
||
end forall
|
||
case (LATTICE_fcc_ID,LATTICE_bcc_ID)
|
||
forall(k=1_pInt:3_pInt)
|
||
forall(j=1_pInt:3_pInt) lattice_symmetrizeC66(k,j) = C66(1,2)
|
||
lattice_symmetrizeC66(k,k) = C66(1,1)
|
||
lattice_symmetrizeC66(k+3_pInt,k+3_pInt) = C66(4,4)
|
||
end forall
|
||
case (LATTICE_hex_ID)
|
||
lattice_symmetrizeC66(1,1) = C66(1,1)
|
||
lattice_symmetrizeC66(2,2) = C66(1,1)
|
||
lattice_symmetrizeC66(3,3) = C66(3,3)
|
||
lattice_symmetrizeC66(1,2) = C66(1,2)
|
||
lattice_symmetrizeC66(2,1) = C66(1,2)
|
||
lattice_symmetrizeC66(1,3) = C66(1,3)
|
||
lattice_symmetrizeC66(3,1) = C66(1,3)
|
||
lattice_symmetrizeC66(2,3) = C66(1,3)
|
||
lattice_symmetrizeC66(3,2) = C66(1,3)
|
||
lattice_symmetrizeC66(4,4) = C66(4,4)
|
||
lattice_symmetrizeC66(5,5) = C66(4,4)
|
||
lattice_symmetrizeC66(6,6) = 0.5_pReal*(C66(1,1)-C66(1,2))
|
||
case (LATTICE_ort_ID)
|
||
lattice_symmetrizeC66(1,1) = C66(1,1)
|
||
lattice_symmetrizeC66(2,2) = C66(2,2)
|
||
lattice_symmetrizeC66(3,3) = C66(3,3)
|
||
lattice_symmetrizeC66(1,2) = C66(1,2)
|
||
lattice_symmetrizeC66(2,1) = C66(1,2)
|
||
lattice_symmetrizeC66(1,3) = C66(1,3)
|
||
lattice_symmetrizeC66(3,1) = C66(1,3)
|
||
lattice_symmetrizeC66(2,3) = C66(2,3)
|
||
lattice_symmetrizeC66(3,2) = C66(2,3)
|
||
lattice_symmetrizeC66(4,4) = C66(4,4)
|
||
lattice_symmetrizeC66(5,5) = C66(5,5)
|
||
lattice_symmetrizeC66(6,6) = C66(6,6)
|
||
case (LATTICE_bct_ID)
|
||
lattice_symmetrizeC66(1,1) = C66(1,1)
|
||
lattice_symmetrizeC66(2,2) = C66(1,1)
|
||
lattice_symmetrizeC66(3,3) = C66(3,3)
|
||
lattice_symmetrizeC66(1,2) = C66(1,2)
|
||
lattice_symmetrizeC66(2,1) = C66(1,2)
|
||
lattice_symmetrizeC66(1,3) = C66(1,3)
|
||
lattice_symmetrizeC66(3,1) = C66(1,3)
|
||
lattice_symmetrizeC66(2,3) = C66(1,3)
|
||
lattice_symmetrizeC66(3,2) = C66(1,3)
|
||
lattice_symmetrizeC66(4,4) = C66(4,4)
|
||
lattice_symmetrizeC66(5,5) = C66(4,4)
|
||
lattice_symmetrizeC66(6,6) = C66(6,6) !J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
|
||
case default
|
||
lattice_symmetrizeC66 = C66
|
||
end select
|
||
|
||
end function lattice_symmetrizeC66
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
!> @brief Symmetrizes 2nd order tensor according to lattice type
|
||
!--------------------------------------------------------------------------------------------------
|
||
pure function lattice_symmetrize33(struct,T33)
|
||
|
||
implicit none
|
||
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct
|
||
real(pReal), dimension(3,3), intent(in) :: T33
|
||
real(pReal), dimension(3,3) :: lattice_symmetrize33
|
||
integer(pInt) :: k
|
||
|
||
lattice_symmetrize33 = 0.0_pReal
|
||
|
||
select case(struct)
|
||
case (LATTICE_iso_ID,LATTICE_fcc_ID,LATTICE_bcc_ID)
|
||
forall(k=1_pInt:3_pInt) lattice_symmetrize33(k,k) = T33(1,1)
|
||
case (LATTICE_hex_ID)
|
||
lattice_symmetrize33(1,1) = T33(1,1)
|
||
lattice_symmetrize33(2,2) = T33(1,1)
|
||
lattice_symmetrize33(3,3) = T33(3,3)
|
||
case (LATTICE_ort_ID,lattice_bct_ID)
|
||
lattice_symmetrize33(1,1) = T33(1,1)
|
||
lattice_symmetrize33(2,2) = T33(2,2)
|
||
lattice_symmetrize33(3,3) = T33(3,3)
|
||
case default
|
||
lattice_symmetrize33 = T33
|
||
end select
|
||
|
||
end function lattice_symmetrize33
|
||
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
!> @brief figures whether unit quat falls into stereographic standard triangle
|
||
!--------------------------------------------------------------------------------------------------
|
||
logical pure function lattice_qInSST(Q, struct)
|
||
use prec, only: &
|
||
prec_isNaN
|
||
use math, only: &
|
||
math_qToRodrig
|
||
|
||
implicit none
|
||
real(pReal), dimension(4), intent(in) :: Q ! orientation
|
||
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct ! lattice structure
|
||
real(pReal), dimension(3) :: Rodrig ! Rodrigues vector of Q
|
||
|
||
Rodrig = math_qToRodrig(Q)
|
||
if (any(prec_isNaN(Rodrig))) then
|
||
lattice_qInSST = .false.
|
||
else
|
||
select case (struct)
|
||
case (LATTICE_bcc_ID,LATTICE_fcc_ID)
|
||
lattice_qInSST = Rodrig(1) > Rodrig(2) .and. &
|
||
Rodrig(2) > Rodrig(3) .and. &
|
||
Rodrig(3) > 0.0_pReal
|
||
case (LATTICE_hex_ID)
|
||
lattice_qInSST = Rodrig(1) > sqrt(3.0_pReal)*Rodrig(2) .and. &
|
||
Rodrig(2) > 0.0_pReal .and. &
|
||
Rodrig(3) > 0.0_pReal
|
||
case default
|
||
lattice_qInSST = .true.
|
||
end select
|
||
endif
|
||
|
||
end function lattice_qInSST
|
||
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
!> @brief calculates the disorientation for 2 unit quaternions
|
||
!--------------------------------------------------------------------------------------------------
|
||
pure function lattice_qDisorientation(Q1, Q2, struct)
|
||
use prec, only: &
|
||
tol_math_check
|
||
use math, only: &
|
||
math_qMul, &
|
||
math_qConj
|
||
|
||
implicit none
|
||
real(pReal), dimension(4) :: lattice_qDisorientation
|
||
real(pReal), dimension(4), intent(in) :: &
|
||
Q1, & ! 1st orientation
|
||
Q2 ! 2nd orientation
|
||
integer(kind(LATTICE_undefined_ID)), optional, intent(in) :: & ! if given, symmetries between the two orientation will be considered
|
||
struct
|
||
|
||
real(pReal), dimension(4) :: dQ,dQsymA,mis
|
||
integer(pInt) :: i,j,k,s,symmetry
|
||
integer(kind(LATTICE_undefined_ID)) :: myStruct
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! check if a structure with known symmetries is given
|
||
if (present(struct)) then
|
||
myStruct = struct
|
||
select case (struct)
|
||
case(LATTICE_fcc_ID,LATTICE_bcc_ID)
|
||
symmetry = 1_pInt
|
||
case(LATTICE_hex_ID)
|
||
symmetry = 2_pInt
|
||
case default
|
||
symmetry = 0_pInt
|
||
end select
|
||
else
|
||
symmetry = 0_pInt
|
||
myStruct = LATTICE_undefined_ID
|
||
endif
|
||
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! calculate misorientation, for cubic(1) and hexagonal(2) structure find symmetries
|
||
dQ = math_qMul(math_qConj(Q1),Q2)
|
||
lattice_qDisorientation = dQ
|
||
|
||
select case(symmetry)
|
||
|
||
case (1_pInt,2_pInt)
|
||
s = sum(lattice_NsymOperations(1:symmetry-1_pInt))
|
||
do i = 1_pInt,2_pInt
|
||
dQ = math_qConj(dQ) ! switch order of "from -- to"
|
||
do j = 1_pInt,lattice_NsymOperations(symmetry) ! run through first crystal's symmetries
|
||
dQsymA = math_qMul(lattice_symOperations(1:4,s+j),dQ) ! apply sym
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do k = 1_pInt,lattice_NsymOperations(symmetry) ! run through 2nd crystal's symmetries
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mis = math_qMul(dQsymA,lattice_symOperations(1:4,s+k)) ! apply sym
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if (mis(1) < 0.0_pReal) & ! want positive angle
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mis = -mis
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if (mis(1)-lattice_qDisorientation(1) > -tol_math_check &
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.and. lattice_qInSST(mis,LATTICE_undefined_ID)) lattice_qDisorientation = mis ! found better one
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enddo; enddo; enddo
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case (0_pInt)
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if (lattice_qDisorientation(1) < 0.0_pReal) lattice_qDisorientation = -lattice_qDisorientation ! keep omega within 0 to 180 deg
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end select
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end function lattice_qDisorientation
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||
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end module lattice
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