From 51d8011afeb28748016df900746fb2d9aef39235 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 10 Dec 2018 08:33:20 +0100 Subject: [PATCH] cleaned - only define variables that are needed - define variables where they are needed --- src/lattice.f90 | 703 ++++++++++++++++++++---------------------------- 1 file changed, 298 insertions(+), 405 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index 062e67977..0b99bbc45 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -16,13 +16,11 @@ module lattice ! BEGIN DEPRECATED integer(pInt), parameter, public :: & LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures - LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures LATTICE_maxNtransFamily = 1_pInt, & !< max # of transformation system families over lattice structures LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures integer(pInt), allocatable, dimension(:,:), protected, public :: & lattice_NslipSystem, & !< total # of slip systems in each family - lattice_NtwinSystem, & !< total # of twin systems in each family lattice_NtransSystem, & !< total # of transformation systems in each family lattice_NcleavageSystem !< total # of transformation systems in each family @@ -31,7 +29,6 @@ module lattice lattice_interactionSlipTrans, & !< Slip--trans interaction type lattice_interactionTransSlip !< Trans--slip interaction type - real(pReal), allocatable, dimension(:,:,:,:,:), protected, public :: & lattice_Sslip, & !< Schmid and non-Schmid matrices lattice_Scleavage !< Schmid matrices for cleavage systems @@ -40,14 +37,12 @@ module lattice lattice_Sslip_v, & !< Mandel notation of lattice_Sslip lattice_Scleavage_v, & !< Mandel notation of lattice_Scleavege lattice_Qtrans, & !< Total rotation: Q = R*B - lattice_Strans, & !< Eigendeformation tensor for phase transformation - lattice_Qtwin + lattice_Strans !< Eigendeformation tensor for phase transformation real(pReal), allocatable, dimension(:,:,:), protected, public :: & lattice_sn, & !< normal direction of slip system lattice_st, & !< sd x sn - lattice_sd, & !< slip direction of slip system - lattice_Strans_v !< Eigendeformation tensor in vector form + lattice_sd !< slip direction of slip system real(pReal), allocatable, dimension(:,:), protected, public :: & lattice_shearTrans !< characteristic transformation shear @@ -63,8 +58,8 @@ module lattice integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & LATTICE_fcc_NslipSystem = int([12, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for fcc - integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc + integer(pInt), dimension(1), parameter, public :: & + LATTICE_FCC_NTWINSYSTEM = int([12],pInt) !< # of twin systems per family for fcc integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & LATTICE_fcc_NtransSystem = int([12],pInt) !< # of transformation systems per family for fcc @@ -74,8 +69,7 @@ module lattice integer(pInt), parameter, private :: & LATTICE_FCC_NSLIP = sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc - LATTICE_FCC_NTWIN = sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc - LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc + LATTICE_FCC_NTWIN = sum(LATTICE_FCC_NTWINSYSTEM), & !< total # of twin systems for fcc LATTICE_fcc_Ntrans = sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc LATTICE_fcc_Ncleavage = sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc @@ -195,49 +189,10 @@ module lattice !<10: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane !<11: crossing btw one {110} and one {111} plane !<12: collinear btw one {110} and one {111} plane - integer(pInt), dimension(LATTICE_FCC_NSLIP,LATTICE_FCC_NTWIN), parameter, public :: & - LATTICE_FCC_INTERACTIONSLIPTWIN = reshape(int( [& - 1,1,1,3,3,3,2,2,2,3,3,3, & ! ---> twin - 1,1,1,3,3,3,3,3,3,2,2,2, & ! | - 1,1,1,2,2,2,3,3,3,3,3,3, & ! | - 3,3,3,1,1,1,3,3,3,2,2,2, & ! v slip - 3,3,3,1,1,1,2,2,2,3,3,3, & - 2,2,2,1,1,1,3,3,3,3,3,3, & - 2,2,2,3,3,3,1,1,1,3,3,3, & - 3,3,3,2,2,2,1,1,1,3,3,3, & - 3,3,3,3,3,3,1,1,1,2,2,2, & - 3,3,3,2,2,2,3,3,3,1,1,1, & - 2,2,2,3,3,3,3,3,3,1,1,1, & - 3,3,3,3,3,3,2,2,2,1,1,1, & - 4,4,4,4,4,4,4,4,4,4,4,4, & - 4,4,4,4,4,4,4,4,4,4,4,4, & - 4,4,4,4,4,4,4,4,4,4,4,4, & - 4,4,4,4,4,4,4,4,4,4,4,4, & - 4,4,4,4,4,4,4,4,4,4,4,4, & - 4,4,4,4,4,4,4,4,4,4,4,4 & - ],pInt),shape(LATTICE_FCC_INTERACTIONSLIPTWIN),order=[2,1]) !< Slip--twin interaction types for fcc - !< 1: coplanar interaction - !< 2: screw trace between slip system and twin habit plane (easy cross slip) - !< 3: other interaction - integer(pInt), dimension(LATTICE_FCC_NTWIN,LATTICE_FCC_NSLIP), parameter, public :: & - LATTICE_fcc_interactionTwinSlip = 1_pInt !< Twin--Slip interaction types for fcc - integer(pInt), dimension(LATTICE_FCC_NTWIN,LATTICE_FCC_NTWIN), parameter,public :: & - LATTICE_FCC_INTERACTIONTWINTWIN = reshape(int( [& - 1,1,1,2,2,2,2,2,2,2,2,2, & ! ---> twin - 1,1,1,2,2,2,2,2,2,2,2,2, & ! | - 1,1,1,2,2,2,2,2,2,2,2,2, & ! | - 2,2,2,1,1,1,2,2,2,2,2,2, & ! v twin - 2,2,2,1,1,1,2,2,2,2,2,2, & - 2,2,2,1,1,1,2,2,2,2,2,2, & - 2,2,2,2,2,2,1,1,1,2,2,2, & - 2,2,2,2,2,2,1,1,1,2,2,2, & - 2,2,2,2,2,2,1,1,1,2,2,2, & - 2,2,2,2,2,2,2,2,2,1,1,1, & - 2,2,2,2,2,2,2,2,2,1,1,1, & - 2,2,2,2,2,2,2,2,2,1,1,1 & - ],pInt),shape(LATTICE_FCC_INTERACTIONTWINTWIN),order=[2,1]) !< Twin--twin interaction types for fcc + + integer(pInt), dimension(LATTICE_FCC_NSLIP,LATTICE_fcc_Ntrans), parameter, public :: & LATTICE_FCCTOHEX_INTERACTIONSLIPTRANS = reshape(int( [& @@ -387,20 +342,16 @@ module lattice 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) !< # of slip systems per family for bcc - integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc - - integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_bcc_NtransSystem = int([0],pInt) !< # of transformation systems per family for bcc + integer(pInt), dimension(1), parameter, public :: & + LATTICE_BCC_NTWINSYSTEM = int([12], pInt) !< # of twin systems per family for bcc integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & LATTICE_bcc_NcleavageSystem = int([3, 6, 0],pInt) !< # of cleavage systems per family for bcc integer(pInt), parameter, private :: & LATTICE_BCC_NSLIP = sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc - LATTICE_BCC_NTWIN = sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc + LATTICE_BCC_NTWIN = sum(LATTICE_BCC_NTWINSYSTEM), & !< total # of twin systems for bcc LATTICE_bcc_NnonSchmid = 6_pInt, & !< total # of non-Schmid contributions for bcc (A. Koester, A. Ma, A. Hartmaier 2012) - LATTICE_bcc_Ntrans = sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc LATTICE_bcc_Ncleavage = sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc real(pReal), dimension(3+3,LATTICE_BCC_NSLIP), parameter, private :: & @@ -520,58 +471,7 @@ module lattice !< 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),shape(LATTICE_BCC_INTERACTIONSLIPTWIN),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),shape(LATTICE_BCC_INTERACTIONTWINTWIN),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 @@ -591,20 +491,15 @@ module lattice 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],pInt) !< # of transformation systems per family for hex + integer(pInt), dimension(4), parameter, public :: & + LATTICE_HEX_NTWINSYSTEM = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & LATTICE_hex_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for hex integer(pInt), parameter, private :: & LATTICE_hex_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex - LATTICE_hex_Ntwin = sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex - LATTICE_hex_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for hex - LATTICE_hex_Ntrans = sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex + LATTICE_HEX_NTWIN = sum(LATTICE_HEX_NTWINSYSTEM), & !< total # of twin systems for hex LATTICE_hex_Ncleavage = sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: & @@ -768,110 +663,8 @@ module lattice ! ],pInt),shape(LATTICE_HEX_INTERACTIONSLIPSLIP),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),shape(LATTICE_HEX_INTERACTIONSLIPTWIN),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),shape(LATTICE_HEX_INTERACTIONTWINSLIP),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),shape(LATTICE_HEX_INTERACTIONTWINTWIN),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([& @@ -887,21 +680,8 @@ module lattice 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) !< # of twin systems per family for bct - - integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_bct_NtransSystem = int([0],pInt) !< # of transformation systems per family for bct - - integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_bct_NcleavageSystem = int([0, 0, 0],pInt) !< # of cleavage systems per family for bct - integer(pInt), parameter, private :: & - LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct - LATTICE_bct_Ntwin = sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct - LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct - LATTICE_bct_Ntrans = sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct - LATTICE_bct_Ncleavage = sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct + LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem) !< total # of slip systems for bct real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: & LATTICE_bct_systemSlip = reshape(real([& @@ -1059,23 +839,10 @@ module lattice !-------------------------------------------------------------------------------------------------- ! isotropic - integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & - LATTICE_iso_NslipSystem = int([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ],pInt) !< # of slip systems per family for iso - - integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso - - integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_iso_NtransSystem = int([0],pInt) !< # of transformation systems per family for iso - integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & LATTICE_iso_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for iso integer(pInt), parameter, private :: & - LATTICE_iso_Nslip = sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso - LATTICE_iso_Ntwin = sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso - LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso - LATTICE_iso_Ntrans = sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso LATTICE_iso_Ncleavage = sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: & @@ -1088,23 +855,10 @@ module lattice !-------------------------------------------------------------------------------------------------- ! orthorhombic - integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & - LATTICE_ortho_NslipSystem = int([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ],pInt) !< # of slip systems per family for ortho - - integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & - LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho - - integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_ortho_NtransSystem = int([0],pInt) !< # of transformation systems per family for ortho - integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & LATTICE_ortho_NcleavageSystem = int([1, 1, 1],pInt) !< # of cleavage systems per family for ortho integer(pInt), parameter, private :: & - LATTICE_ortho_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho - LATTICE_ortho_Ntwin = sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho - LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho - LATTICE_ortho_Ntrans = sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho LATTICE_ortho_Ncleavage = sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: & @@ -1118,43 +872,14 @@ module lattice ! BEGIN DEPRECATED integer(pInt), parameter, public :: & LATTICE_maxNslip = max(LATTICE_FCC_NSLIP,LATTICE_BCC_NSLIP,LATTICE_hex_Nslip, & - LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip), & !< max # of slip systems over lattice structures - LATTICE_maxNtwin = max(LATTICE_FCC_NTWIN,LATTICE_BCC_NTWIN,LATTICE_hex_Ntwin, & - LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin), & !< max # of twin systems over lattice structures - LATTICE_maxNnonSchmid = max(LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & - LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & - LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid), & !< max # of non-Schmid contributions over lattice structures - LATTICE_maxNtrans = max(LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & - LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans), & !< max # of transformation systems over lattice structures + LATTICE_bct_Nslip), & !< max # of slip systems over lattice structures + LATTICE_maxNnonSchmid = LATTICE_bcc_NnonSchmid, & !< max # of non-Schmid contributions over lattice structures + LATTICE_maxNtrans = LATTICE_fcc_Ntrans, & !< max # of transformation systems over lattice structures LATTICE_maxNcleavage = max(LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & - LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & + LATTICE_hex_Ncleavage, & LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage), & !< max # of cleavage systems over lattice structures -#if defined(__GFORTRAN__) - ! only supported in gcc 8 LATTICE_maxNinteraction = 182_pInt -#else - 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))) - ) !< max # of interaction types (in hardening matrix part) -#endif + !END DEPRECATED real(pReal), dimension(:,:,:), allocatable, private :: & temp66 @@ -1166,6 +891,8 @@ module lattice lattice_mu, lattice_nu real(pReal), dimension(:,:,:,:), allocatable, public, protected :: & ! with higher-order parameters (e.g. temperature-dependent) lattice_thermalExpansion33 + +! SHOULD NOT BE PART OF LATTICE BEGIN real(pReal), dimension(:,:,:), allocatable, public, protected :: & lattice_thermalConductivity33, & lattice_damageDiffusion33, & @@ -1188,6 +915,7 @@ module lattice lattice_referenceTemperature, & lattice_equilibriumVacancyConcentration, & lattice_equilibriumHydrogenConcentration +! SHOULD NOT BE PART OF LATTICE END enum, bind(c) enumerator :: LATTICE_undefined_ID, & LATTICE_iso_ID, & @@ -1200,49 +928,7 @@ module lattice 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, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), & ! 2-fold symmetry - 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & - 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & - 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_pReal), & - 0.0_pReal, -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & - 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_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, & - 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & ! 4-fold symmetry - 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & - -1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & - 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & - 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, & - -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & - 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & - 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, & - -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_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, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, & - 0.0_pReal, -0.5_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, & - 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, & - 0.0_pReal, -2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, & - 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & ! 6-fold symmetry - -2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & - 0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), & - -0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_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 public :: & lattice_init, & @@ -1334,16 +1020,12 @@ subroutine lattice_init 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_Qtwin(3,3,lattice_maxNtwin,Nphases),source=0.0_pReal) - allocate(lattice_shearTrans(lattice_maxNtrans,Nphases),source=0.0_pReal) allocate(lattice_Qtrans(3,3,lattice_maxNtrans,Nphases),source=0.0_pReal) allocate(lattice_Strans(3,3,lattice_maxNtrans,Nphases),source=0.0_pReal) - allocate(lattice_Strans_v(6,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) @@ -1508,8 +1190,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) 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_maxNtrans) :: & trs real(pReal), dimension(3,lattice_maxNtrans) :: & @@ -1520,7 +1200,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) cd, cn, ct integer(pInt) :: & i,j, & - myNslip = 0_pInt, myNtwin = 0_pInt, myNtrans = 0_pInt, myNcleavage = 0_pInt + myNslip = 0_pInt, myNtrans = 0_pInt, myNcleavage = 0_pInt real(pReal) :: c11bar, c12bar, c13bar, c14bar, c33bar, c44bar, A, B lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),& @@ -1604,16 +1284,12 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ! 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 - tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) - enddo do i = 1_pInt, myNcleavage ! assign cleavage system vectors cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i)) cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i)) @@ -1666,10 +1342,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) 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_interactionSlipTrans(1:myNslip,1:myNtrans,myPhase) = lattice_fccTohex_interactionSlipTrans lattice_interactionTransSlip(1:myNtrans,1:myNslip,myPhase) = lattice_fccTohex_interactionTransSlip @@ -1678,8 +1351,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ! bcc case (LATTICE_bcc_ID) myNslip = LATTICE_BCC_NSLIP - myNtwin = LATTICE_BCC_NTWIN - myNtrans = lattice_bcc_Ntrans + myNtrans = 0_pInt myNcleavage = lattice_bcc_Ncleavage do i = 1_pInt,myNslip ! assign slip system vectors sd(1:3,i) = lattice_bcc_systemSlip(1:3,i) @@ -1703,17 +1375,12 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) sns(1:3,1:3,1,6,i) = math_tensorproduct33(sdU, sdU) sns(1:3,1:3,2,6,i) = math_tensorproduct33(-sdU, -sdU) enddo - do i = 1_pInt,myNtwin ! assign twin system vectors and shears - tn(1:3,i) = lattice_bcc_systemTwin(4:6,i) - enddo do i = 1_pInt, myNcleavage ! assign cleavage system vectors cd(1:3,i) = lattice_bcc_systemCleavage(1:3,i)/norm2(lattice_bcc_systemCleavage(1:3,i)) cn(1:3,i) = lattice_bcc_systemCleavage(4:6,i)/norm2(lattice_bcc_systemCleavage(4:6,i)) ct(1:3,i) = math_crossproduct(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 @@ -1722,8 +1389,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ! 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 + myNtrans = 0_pInt 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)] @@ -1734,11 +1400,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) 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 - 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 - 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))*& @@ -1752,18 +1413,15 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ct(1:3,i) = math_crossproduct(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 !-------------------------------------------------------------------------------------------------- ! bct case (LATTICE_bct_ID) + myNtrans = 0_pInt myNslip = lattice_bct_Nslip - myNtwin = lattice_bct_Ntwin - myNcleavage = lattice_bct_Ncleavage + myNcleavage = 0_pInt 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 @@ -1773,17 +1431,12 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) snU = sn(1:3,i) / norm2(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 @@ -1797,7 +1450,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ! 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 @@ -1832,13 +1484,9 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) 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_Qtwin(1:3,1:3,i,myPhase) = math_axisAngleToR(tn(1:3,i),180.0_pReal*INRAD) - 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))) lattice_shearTrans(i,myPhase) = trs(i) enddo do i = 1_pInt,myNcleavage ! store slip system vectors and Schmid matrix for my structure @@ -2014,6 +1662,50 @@ pure function lattice_qDisorientation(Q1, Q2, struct) integer(pInt) :: i,j,k,s,symmetry integer(kind(LATTICE_undefined_ID)) :: myStruct + integer(pInt), dimension(2), parameter :: & + NsymOperations = [24_pInt,12_pInt] + +real(pReal), dimension(4,36), parameter :: & + symOperations = reshape([& + 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations + 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), & ! 2-fold symmetry + 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_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, & + 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & ! 4-fold symmetry + 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & + -1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & + 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, & + -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, & + -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_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, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, & + 0.0_pReal, -0.5_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, & + 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, & + 0.0_pReal, -2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, & + 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & ! 6-fold symmetry + -2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & + 0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), & + -0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_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 + !-------------------------------------------------------------------------------------------------- ! check if a structure with known symmetries is given if (present(struct)) then @@ -2040,13 +1732,13 @@ pure function lattice_qDisorientation(Q1, Q2, struct) select case(symmetry) case (1_pInt,2_pInt) - s = sum(lattice_NsymOperations(1:symmetry-1_pInt)) + s = sum(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 - do k = 1_pInt,lattice_NsymOperations(symmetry) ! run through 2nd crystal's symmetries - mis = math_qMul(dQsymA,lattice_symOperations(1:4,s+k)) ! apply sym + do j = 1_pInt,NsymOperations(symmetry) ! run through first crystal's symmetries + dQsymA = math_qMul(symOperations(1:4,s+j),dQ) ! apply sym + do k = 1_pInt,NsymOperations(symmetry) ! run through 2nd crystal's symmetries + mis = math_qMul(dQsymA,symOperations(1:4,s+k)) ! apply sym if (mis(1) < 0.0_pReal) & ! want positive angle mis = -mis if (mis(1)-lattice_qDisorientation(1) > -tol_math_check & @@ -2112,7 +1804,6 @@ end function lattice_characteristicShear_Twin !-------------------------------------------------------------------------------------------------- !> @brief Calculates rotated elasticity matrices for twinning -!> ToDo: Completely untested !-------------------------------------------------------------------------------------------------- function lattice_C66_twin(Ntwin,C66,structure,CoverA) use IO, only: & @@ -2344,7 +2035,7 @@ function lattice_interaction_SlipSlip(Nslip,interactionValues,structure) result( case('bcc') interactionTypes = LATTICE_BCC_INTERACTIONSLIPSLIP NslipMax = LATTICE_BCC_NSLIPSYSTEM - case('hex','hexagonal') !ToDo: "No alias policy": long or short? + case('hex','hexagonal') ! ToDo: "No alias policy": long or short? interactionTypes = LATTICE_HEX_INTERACTIONSLIPSLIP NslipMax = LATTICE_HEX_NSLIPSYSTEM case('bct') @@ -2379,15 +2070,80 @@ function lattice_interaction_TwinTwin(Ntwin,interactionValues,structure) result( integer(pInt), dimension(:), allocatable :: NtwinMax integer(pInt), dimension(:,:), allocatable :: interactionTypes + integer(pInt), dimension(LATTICE_FCC_NTWIN,LATTICE_FCC_NTWIN), parameter :: & + FCC_INTERACTIONTWINTWIN = reshape(int( [& + 1,1,1,2,2,2,2,2,2,2,2,2, & ! ---> twin + 1,1,1,2,2,2,2,2,2,2,2,2, & ! | + 1,1,1,2,2,2,2,2,2,2,2,2, & ! | + 2,2,2,1,1,1,2,2,2,2,2,2, & ! v twin + 2,2,2,1,1,1,2,2,2,2,2,2, & + 2,2,2,1,1,1,2,2,2,2,2,2, & + 2,2,2,2,2,2,1,1,1,2,2,2, & + 2,2,2,2,2,2,1,1,1,2,2,2, & + 2,2,2,2,2,2,1,1,1,2,2,2, & + 2,2,2,2,2,2,2,2,2,1,1,1, & + 2,2,2,2,2,2,2,2,2,1,1,1, & + 2,2,2,2,2,2,2,2,2,1,1,1 & + ],pInt),shape(FCC_INTERACTIONTWINTWIN),order=[2,1]) !< Twin--twin interaction types for fcc + + integer(pInt), dimension(LATTICE_BCC_NTWIN,LATTICE_BCC_NTWIN), parameter :: & + 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),shape(BCC_INTERACTIONTWINTWIN),order=[2,1]) !< Twin--twin interaction types for bcc + !< 1: self interaction + !< 2: collinear interaction + !< 3: other interaction + integer(pInt), dimension(LATTICE_HEX_NTWIN,LATTICE_HEX_NTWIN), parameter :: & + 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),shape(HEX_INTERACTIONTWINTWIN),order=[2,1]) !< Twin--twin interaction types for hex (isotropic, 16 in total) + select case(structure) case('fcc') - interactionTypes = LATTICE_FCC_INTERACTIONTWINTWIN + interactionTypes = FCC_INTERACTIONTWINTWIN NtwinMax = LATTICE_FCC_NTWINSYSTEM case('bcc') - interactionTypes = LATTICE_BCC_INTERACTIONTWINTWIN + interactionTypes = BCC_INTERACTIONTWINTWIN NtwinMax = LATTICE_BCC_NTWINSYSTEM - case('hex','hexagonal') !ToDo: "No alias policy": long or short? - interactionTypes = LATTICE_HEX_INTERACTIONTWINTWIN + case('hex','hexagonal') ! ToDo: "No alias policy": long or short? + interactionTypes = HEX_INTERACTIONTWINTWIN NtwinMax = LATTICE_HEX_NTWINSYSTEM case default call IO_error(132_pInt,ext_msg=trim(structure)//' (twin twin interaction)') @@ -2420,17 +2176,117 @@ function lattice_interaction_SlipTwin(Nslip,Ntwin,interactionValues,structure) r integer(pInt), dimension(:), allocatable :: NtwinMax integer(pInt), dimension(:,:), allocatable :: interactionTypes + integer(pInt), dimension(LATTICE_FCC_NSLIP,LATTICE_FCC_NTWIN), parameter :: & + FCC_INTERACTIONSLIPTWIN = reshape(int( [& + 1,1,1,3,3,3,2,2,2,3,3,3, & ! ---> twin + 1,1,1,3,3,3,3,3,3,2,2,2, & ! | + 1,1,1,2,2,2,3,3,3,3,3,3, & ! | + 3,3,3,1,1,1,3,3,3,2,2,2, & ! v slip + 3,3,3,1,1,1,2,2,2,3,3,3, & + 2,2,2,1,1,1,3,3,3,3,3,3, & + 2,2,2,3,3,3,1,1,1,3,3,3, & + 3,3,3,2,2,2,1,1,1,3,3,3, & + 3,3,3,3,3,3,1,1,1,2,2,2, & + 3,3,3,2,2,2,3,3,3,1,1,1, & + 2,2,2,3,3,3,3,3,3,1,1,1, & + 3,3,3,3,3,3,2,2,2,1,1,1, & + + 4,4,4,4,4,4,4,4,4,4,4,4, & + 4,4,4,4,4,4,4,4,4,4,4,4, & + 4,4,4,4,4,4,4,4,4,4,4,4, & + 4,4,4,4,4,4,4,4,4,4,4,4, & + 4,4,4,4,4,4,4,4,4,4,4,4, & + 4,4,4,4,4,4,4,4,4,4,4,4 & + ],pInt),shape(FCC_INTERACTIONSLIPTWIN),order=[2,1]) !< Slip--twin interaction types for fcc + !< 1: coplanar interaction + !< 2: screw trace between slip system and twin habit plane (easy cross slip) + !< 3: other interaction + integer(pInt), dimension(LATTICE_BCC_NSLIP,LATTICE_BCC_NTWIN), parameter :: & + 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),shape(BCC_INTERACTIONSLIPTWIN),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_HEX_NSLIP,LATTICE_HEX_NTWIN), parameter :: & + 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),shape(HEX_INTERACTIONSLIPTWIN),order=[2,1]) !< Slip--twin interaction types for hex (isotropic, 24 in total) + + select case(structure) case('fcc') - interactionTypes = LATTICE_FCC_INTERACTIONSLIPTWIN + interactionTypes = FCC_INTERACTIONSLIPTWIN NslipMax = LATTICE_FCC_NSLIPSYSTEM NtwinMax = LATTICE_FCC_NTWINSYSTEM case('bcc') - interactionTypes = LATTICE_BCC_INTERACTIONSLIPTWIN + interactionTypes = BCC_INTERACTIONSLIPTWIN NslipMax = LATTICE_BCC_NSLIPSYSTEM NtwinMax = LATTICE_BCC_NTWINSYSTEM - case('hex','hexagonal') !ToDo: "No alias policy": long or short? - interactionTypes = LATTICE_HEX_INTERACTIONSLIPTWIN + case('hex','hexagonal') ! ToDo: "No alias policy": long or short? + interactionTypes = HEX_INTERACTIONSLIPTWIN NslipMax = LATTICE_HEX_NSLIPSYSTEM NtwinMax = LATTICE_HEX_NTWINSYSTEM case default @@ -2464,17 +2320,54 @@ function lattice_interaction_TwinSlip(Ntwin,Nslip,interactionValues,structure) r integer(pInt), dimension(:), allocatable :: NtwinMax integer(pInt), dimension(:,:), allocatable :: interactionTypes + integer(pInt), dimension(LATTICE_FCC_NTWIN,LATTICE_FCC_NSLIP), parameter :: & + FCC_INTERACTIONTWINSLIP = 1_pInt !< Twin--Slip interaction types for fcc + + integer(pInt), dimension(LATTICE_BCC_NTWIN,LATTICE_BCC_NSLIP), parameter :: & + BCC_INTERACTIONTWINSLIP = 1_pInt !< Twin--slip interaction types for bcc + + integer(pInt), dimension(LATTICE_hex_Ntwin,LATTICE_hex_Nslip), parameter :: & + 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),shape(HEX_INTERACTIONTWINSLIP),order=[2,1]) !< Twin--twin interaction types for hex (isotropic, 20 in total) + select case(structure) case('fcc') - interactionTypes = LATTICE_FCC_INTERACTIONTWINSLIP + interactionTypes = FCC_INTERACTIONTWINSLIP NtwinMax = LATTICE_FCC_NTWINSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM case('bcc') - interactionTypes = LATTICE_BCC_INTERACTIONTWINSLIP + interactionTypes = BCC_INTERACTIONTWINSLIP NtwinMax = LATTICE_BCC_NTWINSYSTEM NslipMax = LATTICE_BCC_NSLIPSYSTEM - case('hex','hexagonal') !ToDo: "No alias policy": long or short? - interactionTypes = LATTICE_HEX_INTERACTIONTWINSLIP + case('hex','hexagonal') ! ToDo: "No alias policy": long or short? + interactionTypes = HEX_INTERACTIONTWINSLIP NtwinMax = LATTICE_HEX_NTWINSYSTEM NslipMax = LATTICE_HEX_NSLIPSYSTEM case default @@ -2510,10 +2403,10 @@ function lattice_interaction_TransTrans(Ntrans,interactionValues,structure,targe if (trim(structure) == 'fcc' .and. trim(targetStructure) == 'hex') then interactionTypes = lattice_fccToHex_interactionTransTrans - NtransMax = lattice_fcc_Ntrans + NtransMax = LATTICE_FCC_NTRANSSYSTEM elseif (trim(structure) == 'fcc' .and. trim(targetStructure) == 'bcc') then - interactionTypes = lattice_fccToHex_interactionTransTrans !< ToDo: The definition for bcc does not exist yet - NtransMax = lattice_fcc_Ntrans + interactionTypes = lattice_fccToHex_interactionTransTrans ! ToDo: The definition for bcc does not exist yet + NtransMax = LATTICE_FCC_NTRANSSYSTEM else call IO_error(132_pInt,ext_msg=trim(structure)//' => '//trim(targetStructure)) end if @@ -2554,7 +2447,7 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix) case('bcc') NslipMax = LATTICE_BCC_NSLIPSYSTEM slipSystems = LATTICE_BCC_SYSTEMSLIP - case('hex','hexagonal') !ToDo: "No alias policy": long or short? + case('hex','hexagonal') ! ToDo: "No alias policy": long or short? NslipMax = LATTICE_HEX_NSLIPSYSTEM slipSystems = LATTICE_HEX_SYSTEMSLIP case('bct') @@ -2684,9 +2577,9 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid coordinateSystem = buildCoordinateSystem(Ncleavage,NcleavageMax,cleavageSystems,structure,cOverA) do i = 1, sum(Ncleavage) - SchmidMatrix(1:3,1:3,1,i) = math_tensorproduct33(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i)) - SchmidMatrix(1:3,1:3,2,i) = math_tensorproduct33(coordinateSystem(1:3,3,i),coordinateSystem(1:3,2,i)) - SchmidMatrix(1:3,1:3,3,i) = math_tensorproduct33(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i)) + SchmidMatrix(1:3,1:3,1,i) = math_tensorproduct33(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i)) + SchmidMatrix(1:3,1:3,2,i) = math_tensorproduct33(coordinateSystem(1:3,3,i),coordinateSystem(1:3,2,i)) + SchmidMatrix(1:3,1:3,3,i) = math_tensorproduct33(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i)) enddo end function lattice_SchmidMatrix_cleavage