!-------------------------------------------------------------------------------------------------- !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @brief Contains crystal definitions including Schmid matrices for slip, twin, trans, ! and cleavage as well as interaction among the various systems. !-------------------------------------------------------------------------------------------------- module crystal use prec use misc use IO use config use math use rotations implicit none(type,external) private !-------------------------------------------------------------------------------------------------- ! cF: face centered cubic (fcc) integer, dimension(*), parameter :: & CF_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for cF integer, dimension(*), parameter :: & CF_NTWINSYSTEM = [12] !< # of twin systems per family for cF integer, dimension(*), parameter :: & CF_NTRANSSYSTEM = [12] !< # of transformation systems per family for cF integer, dimension(*), parameter :: & CF_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cF integer, parameter :: & CF_NSLIP = sum(CF_NSLIPSYSTEM), & !< total # of slip systems for cF CF_NTWIN = sum(CF_NTWINSYSTEM), & !< total # of twin systems for cF CF_NTRANS = sum(CF_NTRANSSYSTEM), & !< total # of transformation systems for cF CF_NCLEAVAGE = sum(CF_NCLEAVAGESYSTEM) !< total # of cleavage systems for cF real(pREAL), dimension(3+3,CF_NSLIP), parameter :: & CF_SYSTEMSLIP = reshape(real([& ! <110>{111} systems (Thompson tetrahedron labeling according to Fig. 3 of 10.1016/S1572-4859(05)80003-8) 0, 1,-1, 1, 1, 1, & ! AC(d) -1, 0, 1, 1, 1, 1, & ! CB(d) 1,-1, 0, 1, 1, 1, & ! BA(d) 0,-1,-1, -1,-1, 1, & ! BD(c) 1, 0, 1, -1,-1, 1, & ! DA(c) -1, 1, 0, -1,-1, 1, & ! AB(c) 0,-1, 1, 1,-1,-1, & ! CA(b) -1, 0,-1, 1,-1,-1, & ! AD(b) 1, 1, 0, 1,-1,-1, & ! DC(b) 0, 1, 1, -1, 1,-1, & ! DB(a) 1, 0,-1, -1, 1,-1, & ! BC(a) -1,-1, 0, -1, 1,-1, & ! CD(a) ! <110>{110}/non-octahedral systems 1, 1, 0, 1,-1, 0, & 1,-1, 0, 1, 1, 0, & 1, 0, 1, 1, 0,-1, & 1, 0,-1, 1, 0, 1, & 0, 1, 1, 0, 1,-1, & 0, 1,-1, 0, 1, 1 & ],pREAL),shape(CF_SYSTEMSLIP)) !< cF slip systems real(pREAL), dimension(3+3,CF_NTWIN), parameter :: & CF_SYSTEMTWIN = reshape(real( [& ! <112>{111} systems -2, 1, 1, 1, 1, 1, & 1,-2, 1, 1, 1, 1, & 1, 1,-2, 1, 1, 1, & 2,-1, 1, -1,-1, 1, & -1, 2, 1, -1,-1, 1, & -1,-1,-2, -1,-1, 1, & -2,-1,-1, 1,-1,-1, & 1, 2,-1, 1,-1,-1, & 1,-1, 2, 1,-1,-1, & 2, 1,-1, -1, 1,-1, & -1,-2,-1, -1, 1,-1, & -1, 1, 2, -1, 1,-1 & ],pREAL),shape(CF_SYSTEMTWIN)) !< cF twin systems integer, dimension(2,CF_NTWIN), parameter, public :: & crystal_CF_TWINNUCLEATIONSLIPPAIR = reshape( [& 2,3, & 1,3, & 1,2, & 5,6, & 4,6, & 4,5, & 8,9, & 7,9, & 7,8, & 11,12, & 10,12, & 10,11 & ],shape(crystal_CF_TWINNUCLEATIONSLIPPAIR)) real(pREAL), dimension(3+3,CF_NCLEAVAGE), parameter :: & CF_SYSTEMCLEAVAGE = reshape(real([& ! <001>{001} systems 0, 1, 0, 1, 0, 0, & 0, 0, 1, 0, 1, 0, & 1, 0, 0, 0, 0, 1 & ],pREAL),shape(CF_SYSTEMCLEAVAGE)) !< cF cleavage systems !-------------------------------------------------------------------------------------------------- ! cI: body centered cubic (bcc) integer, dimension(*), parameter :: & CI_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for cI integer, dimension(*), parameter :: & CI_NTWINSYSTEM = [12] !< # of twin systems per family for cI integer, dimension(*), parameter :: & CI_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cI integer, parameter :: & CI_NSLIP = sum(CI_NSLIPSYSTEM), & !< total # of slip systems for cI CI_NTWIN = sum(CI_NTWINSYSTEM), & !< total # of twin systems for cI CI_NCLEAVAGE = sum(CI_NCLEAVAGESYSTEM) !< total # of cleavage systems for cI real(pREAL), dimension(3+3,CI_NSLIP), parameter :: & CI_SYSTEMSLIP = reshape(real([& ! <111>{110} systems ! Sign convention follows Table 1 of 10.1016/j.ijplas.2020.102733 ! to allow for universal calculation of non-glide plane normal n1 = Rot(-m,60°) @ n ! The choice matters since Rot(-m,60°) @ n ≠ Rot(m,60°) @ -n ..! 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, & ! <111>{112} systems -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),shape(CI_SYSTEMSLIP)) !< cI slip systems real(pREAL), dimension(3+3,CI_NTWIN), parameter :: & CI_SYSTEMTWIN = reshape(real([& ! <111>{112} systems -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),shape(CI_SYSTEMTWIN)) !< cI twin systems real(pREAL), dimension(3+3,CI_NCLEAVAGE), parameter :: & CI_SYSTEMCLEAVAGE = reshape(real([& ! <001>{001} systems 0, 1, 0, 1, 0, 0, & 0, 0, 1, 0, 1, 0, & 1, 0, 0, 0, 0, 1 & ],pREAL),shape(CI_SYSTEMCLEAVAGE)) !< cI cleavage systems !-------------------------------------------------------------------------------------------------- ! hP: hexagonal [close packed] (hex, hcp) integer, dimension(*), parameter :: & HP_NSLIPSYSTEM = [3, 3, 6, 12, 6] !< # of slip systems per family for hP integer, dimension(*), parameter :: & HP_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hP integer, parameter :: & HP_NSLIP = sum(HP_NSLIPSYSTEM), & !< total # of slip systems for hP HP_NTWIN = sum(HP_NTWINSYSTEM) !< total # of twin systems for hP real(pREAL), dimension(4+4,HP_NSLIP), parameter :: & HP_SYSTEMSLIP = reshape(real([& ! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio) 2, -1, -1, 0, 0, 0, 0, 1, & -1, 2, -1, 0, 0, 0, 0, 1, & -1, -1, 2, 0, 0, 0, 0, 1, & ! <-1-1.0>{1-1.0}/prismatic systems (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, & ! <-1-1.0>{-11.1}/1. order pyramidal systems (direction independent of c/a-ratio) -1, 2, -1, 0, 1, 0, -1, 1, & -2, 1, 1, 0, 0, 1, -1, 1, & -1, -1, 2, 0, -1, 1, 0, 1, & 1, -2, 1, 0, -1, 0, 1, 1, & 2, -1, -1, 0, 0, -1, 1, 1, & 1, 1, -2, 0, 1, -1, 0, 1, & ! <11.3>{-10.1}/1. order pyramidal systems (direction independent of c/a-ratio) -2, 1, 1, 3, 1, 0, -1, 1, & -1, -1, 2, 3, 1, 0, -1, 1, & -1, -1, 2, 3, 0, 1, -1, 1, & 1, -2, 1, 3, 0, 1, -1, 1, & 1, -2, 1, 3, -1, 1, 0, 1, & 2, -1, -1, 3, -1, 1, 0, 1, & 2, -1, -1, 3, -1, 0, 1, 1, & 1, 1, -2, 3, -1, 0, 1, 1, & 1, 1, -2, 3, 0, -1, 1, 1, & -1, 2, -1, 3, 0, -1, 1, 1, & -1, 2, -1, 3, 1, -1, 0, 1, & -2, 1, 1, 3, 1, -1, 0, 1, & ! <11.3>{-1-1.2}/2. order pyramidal systems -1, -1, 2, 3, 1, 1, -2, 2, & 1, -2, 1, 3, -1, 2, -1, 2, & 2, -1, -1, 3, -2, 1, 1, 2, & 1, 1, -2, 3, -1, -1, 2, 2, & -1, 2, -1, 3, 1, -2, 1, 2, & -2, 1, 1, 3, 2, -1, -1, 2 & ],pREAL),shape(HP_SYSTEMSLIP)) !< hP slip systems, sorted by P. Eisenlohr CCW around starting next to a_1 axis real(pREAL), dimension(4+4,HP_NTWIN), parameter :: & HP_SYSTEMTWIN = reshape(real([& ! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a) ! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn -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, & -1, 1, 0, 1, 1, -1, 0, 2, & ! <11.6>{-1-1.1} systems, shear = 1/(c/a) ! tension in Co, Re, and Zr -1, -1, 2, 6, 1, 1, -2, 1, & 1, -2, 1, 6, -1, 2, -1, 1, & 2, -1, -1, 6, -2, 1, 1, 1, & 1, 1, -2, 6, -1, -1, 2, 1, & -1, 2, -1, 6, 1, -2, 1, 1, & -2, 1, 1, 6, 2, -1, -1, 1, & ! <10.-2>{10.1} systems, shear = (4(c/a)^2-9)/(4 sqrt(3) c/a) ! compression in Mg 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, & 1, -1, 0, -2, 1, -1, 0, 1, & ! <11.-3>{11.2} systems, shear = 2((c/a)^2-2)/(3 c/a) ! compression in Ti and Zr 1, 1, -2, -3, 1, 1, -2, 2, & -1, 2, -1, -3, -1, 2, -1, 2, & -2, 1, 1, -3, -2, 1, 1, 2, & -1, -1, 2, -3, -1, -1, 2, 2, & 1, -2, 1, -3, 1, -2, 1, 2, & 2, -1, -1, -3, 2, -1, -1, 2 & ],pREAL),shape(HP_SYSTEMTWIN)) !< hP twin systems, sorted by P. Eisenlohr CCW around starting next to a_1 axis !-------------------------------------------------------------------------------------------------- ! tI: body centered tetragonal (bct) integer, dimension(*), parameter :: & TI_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for tI integer, parameter :: & TI_NSLIP = sum(TI_NSLIPSYSTEM) !< total # of slip systems for tI real(pREAL), dimension(3+3,TI_NSLIP), parameter :: & TI_SYSTEMSLIP = reshape(real([& ! {100)<001] systems 0, 0, 1, 1, 0, 0, & 0, 0, 1, 0, 1, 0, & ! {110)<001] systems 0, 0, 1, 1, 1, 0, & 0, 0, 1, -1, 1, 0, & ! {100)<010] systems 0, 1, 0, 1, 0, 0, & 1, 0, 0, 0, 1, 0, & ! {110)<1-11]/2 systems 1,-1, 1, 1, 1, 0, & 1,-1,-1, 1, 1, 0, & -1,-1,-1, -1, 1, 0, & -1,-1, 1, -1, 1, 0, & ! {110)<1-10] systems 1, -1, 0, 1, 1, 0, & 1, 1, 0, 1,-1, 0, & ! {100)<011] systems 0, 1, 1, 1, 0, 0, & 0,-1, 1, 1, 0, 0, & -1, 0, 1, 0, 1, 0, & 1, 0, 1, 0, 1, 0, & ! {001)<010] systems 0, 1, 0, 0, 0, 1, & 1, 0, 0, 0, 0, 1, & ! {001)<110] systems 1, 1, 0, 0, 0, 1, & -1, 1, 0, 0, 0, 1, & ! {011)<01-1] systems 0, 1,-1, 0, 1, 1, & 0,-1,-1, 0,-1, 1, & -1, 0,-1, -1, 0, 1, & 1, 0,-1, 1, 0, 1, & ! {011)<1-11]/2 systems 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, & ! {011)<100] systems 1, 0, 0, 0, 1, 1, & 1, 0, 0, 0, 1,-1, & 0, 1, 0, 1, 0, 1, & 0, 1, 0, 1, 0,-1, & ! {211)<01-1] systems 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, & ! {211)<-111]/2 systems -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),shape(TI_SYSTEMSLIP)) !< tI slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x) interface crystal_forestProjection_edge module procedure slipProjection_transverse end interface crystal_forestProjection_edge interface crystal_forestProjection_screw module procedure slipProjection_direction end interface crystal_forestProjection_screw public :: & crystal_init, & crystal_selfTest, & crystal_isotropic_nu, & crystal_isotropic_mu, & crystal_symmetrize_33, & crystal_symmetrize_C66, & crystal_SchmidMatrix_slip, & crystal_SchmidMatrix_twin, & crystal_SchmidMatrix_trans, & crystal_SchmidMatrix_cleavage, & crystal_interaction_SlipBySlip, & crystal_interaction_TwinByTwin, & crystal_interaction_TransByTrans, & crystal_interaction_SlipByTwin, & crystal_interaction_SlipByTrans, & crystal_interaction_TwinBySlip, & crystal_characteristicShear_Twin, & crystal_C66_twin, & crystal_C66_trans, & crystal_forestProjection_edge, & crystal_forestProjection_screw, & crystal_slip_normal, & crystal_slip_direction, & crystal_slip_transverse, & crystal_labels_slip, & crystal_labels_twin contains !-------------------------------------------------------------------------------------------------- !> @brief Run self test. !-------------------------------------------------------------------------------------------------- subroutine crystal_init() print'(/,1x,a)', '<<<+- crystal init -+>>>'; flush(IO_STDOUT) call crystal_selfTest() end subroutine crystal_init !-------------------------------------------------------------------------------------------------- !> @brief Characteristic shear for twinning !-------------------------------------------------------------------------------------------------- function crystal_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear) integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(sum(Ntwin)) :: characteristicShear integer :: & f, & !< index of my family s, e select case(lattice) case('cF','cI') ! 10.1016/0079-6425(94)00007-7, Table 1 characteristicShear = 0.5_pREAL*sqrt(2.0_pREAL) case('hP') ! 10.1016/0079-6425(94)00007-7, Table 3 if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) & call IO_error(131,ext_msg='crystal_characteristicShear_Twin') myFamilies: do f = 1,size(Ntwin,1) s = sum(Ntwin(:f-1)) + 1 e = sum(Ntwin(:f)) select case(f) case (1) ! <-10.1>{10.2} characteristicShear(s:e) = (3.0_pREAL-cOverA**2)/sqrt(3.0_pREAL)/CoverA case (2) ! <11.6>{-1-1.1} characteristicShear(s:e) = 1.0_pREAL/cOverA case (3) ! <10.-2>{10.1} characteristicShear(s:e) = (4.0_pREAL*cOverA**2-9.0_pREAL)/sqrt(48.0_pREAL)/cOverA case (4) ! <11.-3>{11.2} characteristicShear(s:e) = 2.0_pREAL*(cOverA**2-2.0_pREAL)/3.0_pREAL/cOverA end select end do myFamilies case default call IO_error(137,ext_msg='crystal_characteristicShear_Twin: '//trim(lattice)) end select end function crystal_characteristicShear_Twin !-------------------------------------------------------------------------------------------------- !> @brief Rotated elasticity matrices for twinning in 6x6-matrix notation !-------------------------------------------------------------------------------------------------- function crystal_C66_twin(Ntwin,C66,lattice,CoverA) integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), dimension(6,6), intent(in) :: C66 !< unrotated parent stiffness matrix real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(6,6,sum(Ntwin)) :: crystal_C66_twin real(pREAL), dimension(3,3,sum(Ntwin)):: coordinateSystem type(tRotation) :: R integer :: i select case(lattice) case('cF') coordinateSystem = buildCoordinateSystem(Ntwin,CF_NTWINSYSTEM,CF_SYSTEMTWIN,& lattice,0.0_pREAL) case('cI') coordinateSystem = buildCoordinateSystem(Ntwin,CI_NTWINSYSTEM,CI_SYSTEMTWIN,& lattice,0.0_pREAL) case('hP') coordinateSystem = buildCoordinateSystem(Ntwin,HP_NTWINSYSTEM,HP_SYSTEMTWIN,& lattice,cOverA) case default call IO_error(137,ext_msg='crystal_C66_twin: '//trim(lattice)) end select do i = 1, sum(Ntwin) call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI]) ! mirror on habit (twin shear) plane crystal_C66_twin(1:6,1:6,i) = R%rotStiffness(C66) end do end function crystal_C66_twin !-------------------------------------------------------------------------------------------------- !> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation !-------------------------------------------------------------------------------------------------- function crystal_C66_trans(Ntrans,C_parent66,crystal_target, & cOverA_trans,a_cF,a_cI) integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol) real(pREAL), dimension(6,6), intent(in) :: C_parent66 real(pREAL), optional, intent(in) :: cOverA_trans, a_cF, a_cI real(pREAL), dimension(6,6,sum(Ntrans)) :: crystal_C66_trans real(pREAL), dimension(6,6) :: C_bar66, C_target_unrotated66 real(pREAL), dimension(3,3,sum(Ntrans)) :: Q,S type(tRotation) :: R integer :: i !-------------------------------------------------------------------------------------------------- ! elasticity matrix of the target phase in cube orientation if (crystal_target == 'hP' .and. present(cOverA_trans)) then ! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19) ! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48) if (cOverA_trans < 1.0_pREAL .or. cOverA_trans > 2.0_pREAL) & call IO_error(131,ext_msg='crystal_C66_trans: '//trim(crystal_target)) C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pREAL*C_parent66(4,4))/2.0_pREAL C_bar66(1,2) = (C_parent66(1,1) + 5.0_pREAL*C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4))/6.0_pREAL C_bar66(3,3) = (C_parent66(1,1) + 2.0_pREAL*C_parent66(1,2) + 4.0_pREAL*C_parent66(4,4))/3.0_pREAL C_bar66(1,3) = (C_parent66(1,1) + 2.0_pREAL*C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4))/3.0_pREAL C_bar66(4,4) = (C_parent66(1,1) - C_parent66(1,2) + C_parent66(4,4))/3.0_pREAL C_bar66(1,4) = (C_parent66(1,1) - C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4)) /(3.0_pREAL*sqrt(2.0_pREAL)) C_target_unrotated66 = 0.0_pREAL C_target_unrotated66(1,1) = C_bar66(1,1) - C_bar66(1,4)**2/C_bar66(4,4) C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2/C_bar66(4,4) C_target_unrotated66(1,3) = C_bar66(1,3) C_target_unrotated66(3,3) = C_bar66(3,3) C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pREAL*(C_bar66(1,1) - C_bar66(1,2))) C_target_unrotated66 = crystal_symmetrize_C66(C_target_unrotated66,'hP') elseif (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) & call IO_error(134,ext_msg='crystal_C66_trans: '//trim(crystal_target)) C_target_unrotated66 = C_parent66 else call IO_error(137,ext_msg='crystal_C66_trans : '//trim(crystal_target)) end if do i = 1,6 if (abs(C_target_unrotated66(i,i)) @brief Slip-slip interaction matrix !> @details only active slip systems are considered !> @details https://doi.org/10.1016/j.actamat.2016.12.040 (cF: Tab S4-1, cI: Tab S5-1) !> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hP: Tab 3b) !-------------------------------------------------------------------------------------------------- function crystal_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), dimension(sum(Nslip),sum(Nslip)) :: interactionMatrix integer, dimension(:), allocatable :: NslipMax integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(CF_NSLIP,CF_NSLIP), parameter :: & CF_INTERACTIONSLIPSLIP = reshape( [& 1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest) 2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! | 2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! | 4, 7, 6, 1, 2, 2, 4, 6, 7, 3, 5, 5, 10,11,11,10,13,12, & ! v 7, 4, 6, 2, 1, 2, 5, 3, 5, 6, 4, 7, 10,11,13,12,11,10, & ! reacting (primary) 5, 5, 3, 2, 2, 1, 7, 6, 4, 6, 7, 4, 12,13,11,10,11,10, & 3, 5, 5, 4, 6, 7, 1, 2, 2, 4, 7, 6, 11,10,11,10,12,13, & 6, 4, 7, 5, 3, 5, 2, 1, 2, 7, 4, 6, 11,10,13,12,10,11, & 6, 7, 4, 7, 6, 4, 2, 2, 1, 5, 5, 3, 13,12,11,10,10,11, & 4, 6, 7, 3, 5, 5, 4, 7, 6, 1, 2, 2, 11,10,10,11,13,12, & 5, 3, 5, 6, 4, 7, 7, 4, 6, 2, 1, 2, 11,10,12,13,11,10, & 7, 6, 4, 6, 7, 4, 5, 5, 3, 2, 2, 1, 13,12,10,11,11,10, & 10,10,12,10,10,12,11,11,13,11,11,13, 1, 8, 9, 9, 9, 9, & 11,11,13,11,11,13,10,10,12,10,10,12, 8, 1, 9, 9, 9, 9, & 10,12,10,11,13,11,11,13,11,10,12,10, 9, 9, 1, 8, 9, 9, & 11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, & 12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, & 13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 & ],shape(CF_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cF / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040) !< 1: self interaction --> alpha 0 !< 2: coplanar interaction --> alpha copla !< 3: collinear interaction --> alpha coli !< 4: Hirth locks --> alpha 1 !< 5: glissile junctions I --> alpha 2 !< 6: glissile junctions II --> alpha 2* !< 7: Lomer locks --> alpha 3 !< 8: crossing (similar to Hirth locks in <110>{111} for two {110} planes) !< 9: similar to Lomer locks in <110>{111} for two {110} planes !<10: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane !<11: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane !<12: crossing btw one {110} and one {111} plane !<13: collinear btw one {110} and one {111} plane integer, dimension(CI_NSLIP,CI_NSLIP), parameter :: & CI_INTERACTIONSLIPSLIP = reshape( [& 1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18,18,11, 8, 9,13,17,14,13, 9,17,14, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &! -----> acting (forest) 3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18,18, 8,11,13, 9,14,17, 9,13,14,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &! | 6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8,18,18,17,14, 9,13,17,14,13, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &! | 6, 6, 3, 1, 2, 4, 5, 7, 2, 4, 5, 7, 8,11,18,18,14,17,13, 9,14,17, 9,13, 28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,25,25,28,28,28,25,28,28,28, &! v 7, 5, 4, 2, 1, 3, 6, 6, 2, 4, 7, 5, 9,17,13,14,18,11,18, 8,13,17, 9,14, 28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,25,25,28,28,28,25,28,28,28, &! reacting (primary) 4, 2, 7, 5, 3, 1, 6, 6, 5, 7, 4, 2, 13,14, 9,17,18, 8,18,11, 9,14,13,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, & 5, 7, 2, 4, 6, 6, 1, 3, 7, 5, 2, 4, 17, 9,14,13,11,18, 8,18,17,13,14, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, & 2, 4, 5, 7, 6, 6, 3, 1, 4, 2, 5, 7, 14,13,17, 9, 8,18,11,18,14, 9,17,13, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, & 5, 7, 4, 2, 2, 4, 7, 5, 1, 3, 6, 6, 9,17,14,13,13,17,14, 9,18,11, 8,18, 28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,25,25,28,28,28,25,28,28,28, & 2, 4, 7, 5, 5, 7, 4, 2, 3, 1, 6, 6, 13,14,17, 9, 9,14,17,13,18, 8,11,18, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, & 7, 5, 2, 4, 7, 5, 2, 4, 6, 6, 1, 3, 17, 9,13,14,17,13, 9,14,11,18,18, 8, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, & 4, 2, 5, 7, 4, 2, 5, 7, 6, 6, 3, 1, 14,13, 9,17,14, 9,13,17, 8,18,18,11, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, & 19,19,10, 8, 9,12,16,15, 9,12,16,15, 1,20,24,24,23,22,21, 2,23,22, 2,21, 28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,26,26,28,28,28,26,28,28,28, & 19,19, 8,10,16,15, 9,12,16,15, 9,12, 20, 1,24,24,22,23, 2,21,22,23,21, 2, 28,28,28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,26,28,28,28,26,28,28, & 10, 8,19,19,12, 9,15,16,15,16,12, 9, 24,24, 1,20,21, 2,23,22, 2,21,23,22, 26,28,28,28,28,26,28,28,26,28,28,28,28,26,28,28,28,28,26,28,28,28,26,28, & 8,10,19,19,15,16,12, 9,12, 9,15,16, 24,24,20, 1, 2,21,22,23,21, 2,22,23, 28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,28,28,26,28,28,28,26, & 9,12,16,15,19,19,10, 8,12, 9,16,15, 23,21,22, 2, 1,24,20,24,23, 2,22,21, 28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,28,28,26,28,28,28,26, & 12, 9,15,16,10, 8,19,19,16,15,12, 9, 21,23, 2,21,24, 1,24,20, 2,23,21,22, 26,28,28,28,28,26,28,28,26,28,28,28,28,26,28,28,28,28,26,28,28,28,26,28, & 16,15, 9,12,19,19, 8,10,15,16, 9,12, 22, 2,23,22,20,24, 1,24,22,21,23, 2, 28,28,28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,26,28,28,28,26,28,28, & 15,16,12, 9, 8,10,19,19, 9,12,15,16, 2,22,21,23,24,20,24, 1,21,22, 2,23, 28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,26,26,28,28,28,26,28,28,28, & 12, 9,16,15,12, 9,16,15,19,19,10, 8, 23,21, 2,22,23, 2,21,22, 1,24,24,20, 26,28,28,28,28,26,28,28,26,28,28,28,28,26,28,28,28,28,26,28,28,28,26,28, & 9,12,15,16,16,15,12, 9,10, 8,19,19, 21,23,22, 2, 2,23,22,21,24, 1,20,24, 28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,28,28,26,28,28,28,26, & 16,15,12, 9, 9,12,15,16, 8,10,19,19, 2,22,23,21,21,22,23, 2,24,20, 1,24, 28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,26,26,28,28,28,26,28,28,28, & 15,16, 9,12,15,16, 9,12,19,19, 8,10, 22, 2,21,23,22,21, 2,23,20,24,24, 1, 28,28,28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,26,28,28,28,26,28,28, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 1,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28,27,28, & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28, 1,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28,27, & 28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28, 1,28,28,28,28,27,28,28,27,28,28,28,28,27,27,28,28,28,27,28,28,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28, 1,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28,27,28,28, & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28, 1,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28,27, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28, 1,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28,27,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28, 1,28,28,28,28,27,28,28,27,28,28,27,28,28,28,27,28,28, & 28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28, 1,28,28,27,28,28,28,28,27,27,28,28,28,27,28,28,28, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28, 1,28,28,28,28,27,28,28,28,28,27,28,28,28,27,28, & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28, 1,28,28,27,28,28,28,28,28,28,27,28,28,28,27, & 28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28, 1,28,28,28,28,27,27,28,28,28,27,28,28,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28, 1,28,28,27,28,28,27,28,28,28,27,28,28, & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28, 1,28,28,28,28,28,28,27,28,28,28,27, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28, 1,28,28,28,28,27,28,28,28,27,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28, 1,28,28,27,28,28,28,27,28,28, & 28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28,27,28,28,28,28, 1,27,28,28,28,27,28,28,28, & 28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,27, 1,28,28,28,27,28,28,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28, 1,28,28,28,27,28,28, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28, 1,28,28,28,27,28, & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28, 1,28,28,28,27, & 28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,27,27,28,28,28, 1,28,28,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28, 1,28,28, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28, 1,28, & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28, 1 & ],shape(CI_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cI / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040) !< 1: self interaction --> alpha 0 !< 2: collinear interaction --> alpha 1 !< 3: coplanar interaction --> alpha 2 !< 4-7: other coefficients !< 8: {110}-{112} collinear and perpendicular planes --> alpha 6 !< 9: {110}-{112} collinear --> alpha 7 !< 10-24: other coefficients !< 25: {110}-{123} collinear !< 26: {112}-{123} collinear !< 27: {123}-{123} collinear !< 28: other interaction integer, dimension(HP_NSLIP,HP_NSLIP), parameter :: & HP_INTERACTIONSLIPSLIP = reshape( [& ! basal prism 1. pyr 1. pyr 2. pyr 1, 2, 2, 3, 4, 4, 9,10, 9, 9,10, 9, 20,21,22,22,21,20,20,21,22,22,21,20, 47,47,48,47,47,48, & ! -----> acting (forest) 2, 1, 2, 4, 3, 4, 10, 9, 9,10, 9, 9, 22,22,21,20,20,21,22,22,21,20,20,21, 47,48,47,47,48,47, & ! | basal 2, 2, 1, 4, 4, 3, 9, 9,10, 9, 9,10, 21,20,20,21,22,22,21,20,20,21,22,22, 48,47,47,48,47,47, & ! | ! v 7, 8, 8, 5, 6, 6, 11,12,11,11,12,11, 23,24,25,25,24,23,23,24,25,25,24,23, 49,49,50,49,49,50, & ! reacting (primary) 8, 7, 8, 6, 5, 6, 12,11,11,12,11,11, 25,25,24,23,23,24,25,25,24,23,23,24, 49,50,49,49,50,49, & ! prism 8, 8, 7, 6, 6, 5, 11,11,12,11,11,12, 24,23,23,24,25,25,24,23,23,24,25,25, 50,49,49,50,49,49, & 18,19,18, 16,17,16, 13,14,14,15,14,14, 26,26,27,28,28,27,29,29,27,28,28,27, 51,52,51,51,52,51, & 19,18,18, 17,16,16, 14,13,14,14,15,14, 28,27,26,26,27,28,28,27,29,29,27,28, 51,51,52,51,51,52, & 18,18,19, 16,16,17, 14,14,13,14,14,15, 27,28,28,27,26,26,27,28,28,27,29,29, 52,51,51,52,51,51, & 18,19,18, 16,17,16, 15,14,14,13,14,14, 29,29,27,28,28,27,26,26,27,28,28,27, 51,52,51,51,52,51, & ! 1. pyr 19,18,18, 17,16,16, 14,15,14,14,13,14, 28,27,29,29,27,28,28,27,26,26,27,28, 51,51,52,51,51,52, & 18,18,19, 16,16,17, 14,14,15,14,14,13, 27,28,28,27,29,29,27,28,28,27,26,26, 52,51,51,52,51,51, & 44,45,46, 41,42,43, 37,38,39,40,38,39, 30,31,32,32,32,33,34,35,32,32,32,36, 53,54,55,53,54,56, & 46,45,44, 43,42,41, 37,39,38,40,39,38, 31,30,36,32,32,32,35,34,33,32,32,32, 56,54,53,55,54,53, & 45,46,44, 42,43,41, 39,37,38,39,40,38, 32,36,30,31,32,32,32,33,34,35,32,32, 56,53,54,55,53,54, & 45,44,46, 42,41,43, 38,37,39,38,40,39, 32,32,31,30,36,32,32,32,35,34,33,32, 53,56,54,53,55,54, & 46,44,45, 43,41,42, 38,39,37,38,39,40, 32,32,32,36,30,31,32,32,32,33,34,35, 54,56,53,54,55,53, & 44,46,45, 41,43,42, 39,38,37,39,38,40, 33,32,32,32,31,30,36,32,32,32,35,34, 54,53,56,54,53,55, & 44,45,46, 41,42,43, 40,38,39,37,38,39, 34,35,32,32,32,36,30,31,32,32,32,33, 53,54,56,53,54,55, & ! 1. pyr 46,45,44, 43,42,41, 40,39,38,37,39,38, 35,34,33,32,32,32,31,30,36,32,32,32, 55,54,53,56,54,53, & 45,46,44, 42,43,41, 39,40,38,39,37,38, 32,33,34,35,32,32,32,36,30,31,32,32, 55,53,54,56,53,54, & 45,44,46, 42,41,43, 38,40,39,38,37,39, 32,32,35,34,33,32,32,32,31,30,36,32, 53,55,54,53,56,54, & 46,44,45, 43,41,42, 38,39,40,38,39,37, 32,32,32,33,34,35,32,32,32,36,30,31, 54,55,53,54,56,53, & 44,46,45, 41,43,42, 39,38,40,39,38,37, 36,32,32,32,35,34,33,32,32,32,31,30, 54,53,55,54,53,56, & 68,68,69, 66,66,67, 64,64,65,64,65,65, 60,61,61,60,62,62,60,63,63,60,62,62, 57,58,58,59,58,58, & 68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,61,61,60,62,62,60,63,63,60, 58,57,58,58,59,58, & 69,68,68, 67,66,66, 64,65,64,64,65,64, 63,60,62,62,60,61,61,60,62,62,60,63, 58,58,57,58,58,59, & 68,68,69, 66,66,67, 64,64,65,64,64,65, 60,63,63,60,62,62,60,61,61,60,62,62, 59,58,58,57,58,58, & ! 2. pyr 68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,63,63,60,62,62,60,61,61,60, 58,59,58,58,57,58, & 69,68,68, 67,66,66, 64,65,64,64,65,64, 61,60,62,62,60,63,63,60,62,62,60,61, 58,58,59,58,58,57 & ],shape(HP_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hP (onion peel naming scheme) !< 10.1016/j.ijplas.2014.06.010 table 3 !< 10.1080/14786435.2012.699689 table 2 and 3 !< index & label & description !< 1 & S1 & basal self-interaction !< 2 & 1 & basal/basal coplanar !< 3 & 3 & basal/prismatic collinear !< 4 & 4 & basal/prismatic non-collinear !< 5 & S2 & prismatic self-interaction !< 6 & 2 & prismatic/prismatic !< 7 & 5 & prismatic/basal collinear !< 8 & 6 & prismatic/basal non-collinear !< 9 & - & basal/pyramidal non-collinear !< 10 & - & basal/pyramidal collinear !< 11 & - & prismatic/pyramidal non-collinear !< 12 & - & prismatic/pyramidal collinear !< 13 & - & pyramidal self-interaction !< 14 & - & pyramidal non-collinear !< 15 & - & pyramidal collinear !< 16 & - & pyramidal /prismatic non-collinear !< 17 & - & pyramidal /prismatic collinear !< 18 & - & pyramidal /basal non-collinear !< 19 & - & pyramidal /basal collinear !< 20 & - & basal/1. order pyramidal semi-collinear !< 21 & - & basal/1. order pyramidal !< 22 & - & basal/1. order pyramidal !< 23 & - & prismatic/1. order pyramidal semi-collinear !< 24 & - & prismatic/1. order pyramidal !< 25 & - & prismatic/1. order pyramidal semi-coplanar? !< 26 & - & pyramidal /1. order pyramidal coplanar !< 27 & - & pyramidal /1. order pyramidal !< 28 & - & pyramidal /1. order pyramidal semi-collinear !< 29 & - & pyramidal /1. order pyramidal semi-coplanar !< 30 & - & 1. order pyramidal self-interaction !< 31 & - & 1. order pyramidal coplanar !< 32 & - & 1. order pyramidal !< 33 & - & 1. order pyramidal !< 34 & - & 1. order pyramidal semi-coplanar !< 35 & - & 1. order pyramidal semi-coplanar !< 36 & - & 1. order pyramidal collinear !< 37 & - & 1. order pyramidal /pyramidal coplanar !< 38 & - & 1. order pyramidal /pyramidal semi-collinear !< 39 & - & 1. order pyramidal /pyramidal !< 40 & - & 1. order pyramidal /pyramidal semi-coplanar !< 41 & - & 1. order pyramidal /prismatic semi-collinear !< 42 & - & 1. order pyramidal /prismatic semi-coplanar !< 43 & - & 1. order pyramidal /prismatic !< 44 & - & 1. order pyramidal /basal semi-collinear !< 45 & - & 1. order pyramidal /basal !< 46 & - & 1. order pyramidal /basal !< 47 & 8 & basal/2. order pyramidal non-collinear !< 48 & 7 & basal/2. order pyramidal semi-collinear !< 49 & 10 & prismatic/2. order pyramidal !< 50 & 9 & prismatic/2. order pyramidal semi-collinear !< 51 & - & pyramidal /2. order pyramidal !< 52 & - & pyramidal /2. order pyramidal semi collinear !< 53 & - & 1. order pyramidal /2. order pyramidal !< 54 & - & 1. order pyramidal /2. order pyramidal !< 55 & - & 1. order pyramidal /2. order pyramidal !< 56 & - & 1. order pyramidal /2. order pyramidal collinear !< 57 & S3 & 2. order pyramidal self-interaction !< 58 & 16 & 2. order pyramidal non-collinear !< 59 & 15 & 2. order pyramidal semi-collinear !< 60 & - & 2. order pyramidal /1. order pyramidal !< 61 & - & 2. order pyramidal /1. order pyramidal collinear !< 62 & - & 2. order pyramidal /1. order pyramidal !< 63 & - & 2. order pyramidal /1. order pyramidal !< 64 & - & 2. order pyramidal /pyramidal non-collinear !< 65 & - & 2. order pyramidal /pyramidal semi-collinear !< 66 & 14 & 2. order pyramidal /prismatic non-collinear !< 67 & 13 & 2. order pyramidal /prismatic semi-collinear !< 68 & 12 & 2. order pyramidal /basal non-collinear !< 69 & 11 & 2. order pyramidal /basal semi-collinear integer, dimension(TI_NSLIP,TI_NSLIP), parameter :: & TI_INTERACTIONSLIPSLIP = reshape( [& 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, & ! -----> acting 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, & ! v 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, & ! reacting 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 & ],shape(TI_INTERACTIONSLIPSLIP)) select case(lattice) case('cF') interactionTypes = CF_INTERACTIONSLIPSLIP NslipMax = CF_NSLIPSYSTEM case('cI') interactionTypes = CI_INTERACTIONSLIPSLIP NslipMax = CI_NSLIPSYSTEM case('hP') interactionTypes = HP_INTERACTIONSLIPSLIP NslipMax = HP_NSLIPSYSTEM case('tI') interactionTypes = TI_INTERACTIONSLIPSLIP NslipMax = TI_NSLIPSYSTEM case default call IO_error(137,ext_msg='crystal_interaction_SlipBySlip: '//trim(lattice)) end select interactionMatrix = buildInteraction(Nslip,Nslip,NslipMax,NslipMax,interactionValues,interactionTypes) end function crystal_interaction_SlipBySlip !-------------------------------------------------------------------------------------------------- !> @brief Twin-twin interaction matrix !> details only active twin systems are considered !-------------------------------------------------------------------------------------------------- function crystal_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix) integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family real(pREAL), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), dimension(sum(Ntwin),sum(Ntwin)) :: interactionMatrix integer, dimension(:), allocatable :: NtwinMax integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(CF_NTWIN,CF_NTWIN), parameter :: & CF_INTERACTIONTWINTWIN = reshape( [& 1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting 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 2,2,2,1,1,1,2,2,2,2,2,2, & ! reacting 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 & ],shape(CF_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cF integer, dimension(CI_NTWIN,CI_NTWIN), parameter :: & CI_INTERACTIONTWINTWIN = reshape( [& 1,3,3,3,3,3,3,2,3,3,2,3, & ! -----> acting 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 3,3,3,2,1,3,3,3,3,2,3,3, & ! reacting 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 & ],shape(CI_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cI !< 1: self interaction !< 2: collinear interaction !< 3: other interaction integer, dimension(HP_NTWIN,HP_NTWIN), parameter :: & HP_INTERACTIONTWINTWIN = reshape( [& ! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2} 1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting 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 <-10.1>{10.2} 2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! reacting 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, & ! <11.6>{-1-1.1} 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, & ! <10.-2>{10.1} 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, & ! <11.-3>{11.2} 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 & ],shape(HP_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hP select case(lattice) case('cF') interactionTypes = CF_INTERACTIONTWINTWIN NtwinMax = CF_NTWINSYSTEM case('cI') interactionTypes = CI_INTERACTIONTWINTWIN NtwinMax = CI_NTWINSYSTEM case('hP') interactionTypes = HP_INTERACTIONTWINTWIN NtwinMax = HP_NTWINSYSTEM case default call IO_error(137,ext_msg='crystal_interaction_TwinByTwin: '//trim(lattice)) end select interactionMatrix = buildInteraction(Ntwin,Ntwin,NtwinMax,NtwinMax,interactionValues,interactionTypes) end function crystal_interaction_TwinByTwin !-------------------------------------------------------------------------------------------------- !> @brief Trans-trans interaction matrix !> details only active trans systems are considered !-------------------------------------------------------------------------------------------------- function crystal_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix) integer, dimension(:), intent(in) :: Ntrans !< number of active trans systems per family real(pREAL), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction character(len=*), intent(in) :: lattice ! acting 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 2,2,2,1,1,1,2,2,2,2,2,2, & ! reacting 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 & ],shape(CF_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for cF if (lattice == 'cF') then interactionTypes = CF_INTERACTIONTRANSTRANS NtransMax = CF_NTRANSSYSTEM else call IO_error(137,ext_msg='crystal_interaction_TransByTrans: '//trim(lattice)) end if interactionMatrix = buildInteraction(Ntrans,Ntrans,NtransMax,NtransMax,interactionValues,interactionTypes) end function crystal_interaction_TransByTrans !-------------------------------------------------------------------------------------------------- !> @brief Slip-twin interaction matrix !> details only active slip and twin systems are considered !-------------------------------------------------------------------------------------------------- function crystal_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix) integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family Ntwin !< number of active twin systems per family real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-twin interaction character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), dimension(sum(Nslip),sum(Ntwin)) :: interactionMatrix integer, dimension(:), allocatable :: NslipMax, & NtwinMax integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(CF_NTWIN,CF_NSLIP), parameter :: & CF_INTERACTIONSLIPTWIN = reshape( [& 1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin (acting) 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 3,3,3,1,1,1,2,2,2,3,3,3, & ! slip (reacting) 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 & ],shape(CF_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cF !< 1: coplanar interaction !< 2: screw trace between slip system and twin habit plane (easy cross slip) !< 3: other interaction integer, dimension(CI_NTWIN,CI_NSLIP), parameter :: & CI_INTERACTIONSLIPTWIN = reshape( [& 3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin (acting) 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 2,3,3,3,3,3,3,2,3,3,2,3, & ! slip (reacting) 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, & 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, & 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, & 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, & 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 & ],shape(CI_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cI !< 1: coplanar interaction !< 2: screw trace between slip system and twin habit plane (easy cross slip) !< 3: other interaction !< 4: other interaction with slip family {123} integer, dimension(HP_NTWIN,HP_NSLIP), parameter :: & HP_INTERACTIONSLIPTWIN = reshape( [& ! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2} 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 (acting) 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | basal 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 (reacting) 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! prism 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, & 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & ! 1. pyr 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, & 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & ! 1. pyr 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, & ! 2. pyr 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 & ],shape(HP_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hP select case(lattice) case('cF') interactionTypes = CF_INTERACTIONSLIPTWIN NslipMax = CF_NSLIPSYSTEM NtwinMax = CF_NTWINSYSTEM case('cI') interactionTypes = CI_INTERACTIONSLIPTWIN NslipMax = CI_NSLIPSYSTEM NtwinMax = CI_NTWINSYSTEM case('hP') interactionTypes = HP_INTERACTIONSLIPTWIN NslipMax = HP_NSLIPSYSTEM NtwinMax = HP_NTWINSYSTEM case default call IO_error(137,ext_msg='crystal_interaction_SlipByTwin: '//trim(lattice)) end select interactionMatrix = buildInteraction(Nslip,Ntwin,NslipMax,NtwinMax,interactionValues,interactionTypes) end function crystal_interaction_SlipByTwin !-------------------------------------------------------------------------------------------------- !> @brief Slip-trans interaction matrix !> details only active slip and trans systems are considered !-------------------------------------------------------------------------------------------------- function crystal_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix) integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family Ntrans !< number of active trans systems per family real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-trans interaction character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) (parent crystal) real(pREAL), dimension(sum(Nslip),sum(Ntrans)) :: interactionMatrix integer, dimension(:), allocatable :: NslipMax, & NtransMax integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(CF_NTRANS,CF_NSLIP), parameter :: & CF_INTERACTIONSLIPTRANS = reshape( [& 1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans (acting) 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 3,3,3,1,1,1,2,2,2,3,3,3, & ! slip (reacting) 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 & ],shape(CF_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for cF select case(lattice) case('cF') interactionTypes = CF_INTERACTIONSLIPTRANS NslipMax = CF_NSLIPSYSTEM NtransMax = CF_NTRANSSYSTEM case default call IO_error(137,ext_msg='crystal_interaction_SlipByTrans: '//trim(lattice)) end select interactionMatrix = buildInteraction(Nslip,Ntrans,NslipMax,NtransMax,interactionValues,interactionTypes) end function crystal_interaction_SlipByTrans !-------------------------------------------------------------------------------------------------- !> @brief Twin-slip interaction matrix !> details only active twin and slip systems are considered !-------------------------------------------------------------------------------------------------- function crystal_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix) integer, dimension(:), intent(in) :: Ntwin, & !< number of active twin systems per family Nslip !< number of active slip systems per family real(pREAL), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), dimension(sum(Ntwin),sum(Nslip)) :: interactionMatrix integer, dimension(:), allocatable :: NtwinMax, & NslipMax integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(CF_NSLIP,CF_NTWIN), parameter :: & CF_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cF integer, dimension(CI_NSLIP,CI_NTWIN), parameter :: & CI_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cI integer, dimension(HP_NSLIP,HP_NTWIN), parameter :: & HP_INTERACTIONTWINSLIP = reshape( [& ! basal prism 1. pyr 1. pyr 2. pyr 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! ----> slip (acting) 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! | 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! | 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! v <-10.1>{10.2} 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! twin (reacting) 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & 2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & 2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & 2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & 2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & ! <11.6>{-1-1.1} 2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & 2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & 3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & 3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & 3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & 3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & ! <10.-2>{10.1} 3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & 3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & ! <11.-3>{11.2} 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20 & ],shape(HP_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hP select case(lattice) case('cF') interactionTypes = CF_INTERACTIONTWINSLIP NtwinMax = CF_NTWINSYSTEM NslipMax = CF_NSLIPSYSTEM case('cI') interactionTypes = CI_INTERACTIONTWINSLIP NtwinMax = CI_NTWINSYSTEM NslipMax = CI_NSLIPSYSTEM case('hP') interactionTypes = HP_INTERACTIONTWINSLIP NtwinMax = HP_NTWINSYSTEM NslipMax = HP_NSLIPSYSTEM case default call IO_error(137,ext_msg='crystal_interaction_TwinBySlip: '//trim(lattice)) end select interactionMatrix = buildInteraction(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes) end function crystal_interaction_TwinBySlip !-------------------------------------------------------------------------------------------------- !> @brief Schmid matrix for slip !> details only active slip systems are considered ! Non-schmid projections for cI with up to 6 coefficients ! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17) ! https://doi.org/10.1016/j.actamat.2008.07.037, table 1 !-------------------------------------------------------------------------------------------------- function crystal_SchmidMatrix_slip(Nslip,lattice,cOverA,nonSchmidCoefficients,sense) result(SchmidMatrix) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA real(pREAL), dimension(:,:), optional, intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections integer, optional, intent(in) :: sense !< sense (-1,+1) real(pREAL), dimension(3,3,sum(Nslip)) :: SchmidMatrix real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem real(pREAL), dimension(:,:), allocatable :: slipSystems integer, dimension(:), allocatable :: NslipMax integer, dimension(:), allocatable :: slipFamily real(pREAL), dimension(3) :: direction, normal, np real(pREAL), dimension(6) :: coeff !< local nonSchmid coefficient variable type(tRotation) :: R integer :: i select case(lattice) case('cF') NslipMax = CF_NSLIPSYSTEM slipSystems = CF_SYSTEMSLIP case('cI') NslipMax = CI_NSLIPSYSTEM slipSystems = CI_SYSTEMSLIP case('hP') NslipMax = HP_NSLIPSYSTEM slipSystems = HP_SYSTEMSLIP case('tI') NslipMax = TI_NSLIPSYSTEM slipSystems = TI_SYSTEMSLIP case default allocate(NslipMax(0)) call IO_error(137,ext_msg='crystal_SchmidMatrix_slip: '//trim(lattice)) end select if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) & call IO_error(145,ext_msg='Nslip '//trim(lattice)) if (any(Nslip < 0)) & call IO_error(144,ext_msg='Nslip '//trim(lattice)) slipFamily = math_expand([(i, i=1,size(Nslip))],Nslip) coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,lattice,cOverA) if (present(sense)) then if (abs(sense) /= 1) error stop 'neither +1 nor -1 sense in crystal_SchmidMatrix_slip' coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip)) * real(sense,pREAL) end if do i = 1,sum(Nslip) direction = coordinateSystem(1:3,1,i) normal = coordinateSystem(1:3,2,i) SchmidMatrix(1:3,1:3,i) = math_outer(direction,normal) if (abs(math_trace33(SchmidMatrix(1:3,1:3,i))) > tol_math_check) & error stop 'dilatational Schmid matrix for slip' if (present(nonSchmidCoefficients)) then select case(lattice) case('cI') coeff(:) = 0.0_pREAL select case(slipFamily(i)) case(1) coeff(:size(nonSchmidCoefficients(1,:))) = nonSchmidCoefficients(1,:) call R%fromAxisAngle([direction,60.0_pREAL],degrees=.true.,P=1) np = R%rotate(normal) SchmidMatrix(1:3,1:3,i) = SchmidMatrix(1:3,1:3,i) & + coeff(1) * math_outer(direction, np) & + coeff(2) * math_outer(math_cross(normal, direction), normal) & + coeff(3) * math_outer(math_cross(np, direction), np) & + coeff(4) * math_outer(normal, normal) & + coeff(5) * math_outer(math_cross(normal, direction), & math_cross(normal, direction)) & + coeff(6) * math_outer(direction, direction) end select end select end if end do end function crystal_SchmidMatrix_slip !-------------------------------------------------------------------------------------------------- !> @brief Schmid matrix for twinning !> details only active twin systems are considered !-------------------------------------------------------------------------------------------------- function crystal_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix) integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(3,3,sum(Ntwin)) :: SchmidMatrix real(pREAL), dimension(3,3,sum(Ntwin)) :: coordinateSystem real(pREAL), dimension(:,:), allocatable :: twinSystems integer, dimension(:), allocatable :: NtwinMax integer :: i select case(lattice) case('cF') NtwinMax = CF_NTWINSYSTEM twinSystems = CF_SYSTEMTWIN case('cI') NtwinMax = CI_NTWINSYSTEM twinSystems = CI_SYSTEMTWIN case('hP') NtwinMax = HP_NTWINSYSTEM twinSystems = HP_SYSTEMTWIN case default allocate(NtwinMax(0)) call IO_error(137,ext_msg='crystal_SchmidMatrix_twin: '//trim(lattice)) end select if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) & call IO_error(145,ext_msg='Ntwin '//trim(lattice)) if (any(Ntwin < 0)) & call IO_error(144,ext_msg='Ntwin '//trim(lattice)) coordinateSystem = buildCoordinateSystem(Ntwin,NtwinMax,twinSystems,lattice,cOverA) do i = 1, sum(Ntwin) SchmidMatrix(1:3,1:3,i) = math_outer(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i)) if (abs(math_trace33(SchmidMatrix(1:3,1:3,i))) > tol_math_check) & error stop 'dilatational Schmid matrix for twin' end do end function crystal_SchmidMatrix_twin !-------------------------------------------------------------------------------------------------- !> @brief Schmid matrix for transformation !> details only active twin systems are considered !-------------------------------------------------------------------------------------------------- function crystal_SchmidMatrix_trans(Ntrans,crystal_target,cOverA,a_cF,a_cI) result(SchmidMatrix) integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol) real(pREAL), optional, intent(in) :: cOverA, a_cI, a_cF real(pREAL), dimension(3,3,sum(Ntrans)) :: SchmidMatrix real(pREAL), dimension(3,3,sum(Ntrans)) :: devNull if (crystal_target == 'hP' .and. present(cOverA)) then if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) & call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target)) call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA) else if (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) & call IO_error(134,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target)) call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_cF=a_cF,a_cI=a_cI) else call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target)) end if end function crystal_SchmidMatrix_trans !-------------------------------------------------------------------------------------------------- !> @brief Schmid matrix for cleavage !> details only active cleavage systems are considered !-------------------------------------------------------------------------------------------------- function crystal_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix) integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(3,3,3,sum(Ncleavage)) :: SchmidMatrix real(pREAL), dimension(3,3,sum(Ncleavage)) :: coordinateSystem real(pREAL), dimension(:,:), allocatable :: cleavageSystems integer, dimension(:), allocatable :: NcleavageMax integer :: i select case(lattice) case('cF') NcleavageMax = CF_NCLEAVAGESYSTEM cleavageSystems = CF_SYSTEMCLEAVAGE case('cI') NcleavageMax = CI_NCLEAVAGESYSTEM cleavageSystems = CI_SYSTEMCLEAVAGE case default allocate(NcleavageMax(0)) call IO_error(137,ext_msg='crystal_SchmidMatrix_cleavage: '//trim(lattice)) end select if (any(NcleavageMax(1:size(Ncleavage)) - Ncleavage < 0)) & call IO_error(145,ext_msg='Ncleavage '//trim(lattice)) if (any(Ncleavage < 0)) & call IO_error(144,ext_msg='Ncleavage '//trim(lattice)) coordinateSystem = buildCoordinateSystem(Ncleavage,NcleavageMax,cleavageSystems,lattice,cOverA) do i = 1, sum(Ncleavage) SchmidMatrix(1:3,1:3,1,i) = math_outer(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i)) SchmidMatrix(1:3,1:3,2,i) = math_outer(coordinateSystem(1:3,3,i),coordinateSystem(1:3,2,i)) SchmidMatrix(1:3,1:3,3,i) = math_outer(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i)) end do end function crystal_SchmidMatrix_cleavage !-------------------------------------------------------------------------------------------------- !> @brief Slip direction of slip systems (|| b) !-------------------------------------------------------------------------------------------------- function crystal_slip_direction(Nslip,lattice,cOverA) result(d) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(3,sum(Nslip)) :: d real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA) d = coordinateSystem(1:3,1,1:sum(Nslip)) end function crystal_slip_direction !-------------------------------------------------------------------------------------------------- !> @brief Normal direction of slip systems (|| n) !-------------------------------------------------------------------------------------------------- function crystal_slip_normal(Nslip,lattice,cOverA) result(n) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(3,sum(Nslip)) :: n real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA) n = coordinateSystem(1:3,2,1:sum(Nslip)) end function crystal_slip_normal !-------------------------------------------------------------------------------------------------- !> @brief Transverse direction of slip systems (|| t = b x n) !-------------------------------------------------------------------------------------------------- function crystal_slip_transverse(Nslip,lattice,cOverA) result(t) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(3,sum(Nslip)) :: t real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA) t = coordinateSystem(1:3,3,1:sum(Nslip)) end function crystal_slip_transverse !-------------------------------------------------------------------------------------------------- !> @brief Labels of slip systems !> details only active slip systems are considered !-------------------------------------------------------------------------------------------------- function crystal_labels_slip(Nslip,lattice) result(labels) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) character(len=:), dimension(:), allocatable :: labels real(pREAL), dimension(:,:), allocatable :: slipSystems integer, dimension(:), allocatable :: NslipMax select case(lattice) case('cF') NslipMax = CF_NSLIPSYSTEM slipSystems = CF_SYSTEMSLIP case('cI') NslipMax = CI_NSLIPSYSTEM slipSystems = CI_SYSTEMSLIP case('hP') NslipMax = HP_NSLIPSYSTEM slipSystems = HP_SYSTEMSLIP case('tI') NslipMax = TI_NSLIPSYSTEM slipSystems = TI_SYSTEMSLIP case default call IO_error(137,ext_msg='crystal_labels_slip: '//trim(lattice)) end select if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) & call IO_error(145,ext_msg='Nslip '//trim(lattice)) if (any(Nslip < 0)) & call IO_error(144,ext_msg='Nslip '//trim(lattice)) labels = getLabels(Nslip,NslipMax,slipSystems) end function crystal_labels_slip !-------------------------------------------------------------------------------------------------- !> @brief Return 3x3 tensor with symmetry according to given Bravais lattice !-------------------------------------------------------------------------------------------------- pure function crystal_symmetrize_33(T,lattice) result(T_sym) real(pREAL), dimension(3,3) :: T_sym real(pREAL), dimension(3,3), intent(in) :: T character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) T_sym = 0.0_pREAL select case(lattice) case('cF','cI') T_sym(1,1) = T(1,1) T_sym(2,2) = T(1,1) T_sym(3,3) = T(1,1) case('hP','tI') T_sym(1,1) = T(1,1) T_sym(2,2) = T(1,1) T_sym(3,3) = T(3,3) end select end function crystal_symmetrize_33 !-------------------------------------------------------------------------------------------------- !> @brief Return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice !> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962 !-------------------------------------------------------------------------------------------------- pure function crystal_symmetrize_C66(C66,lattice) result(C66_sym) real(pREAL), dimension(6,6) :: C66_sym real(pREAL), dimension(6,6), intent(in) :: C66 character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) integer :: i,j C66_sym = 0.0_pREAL select case(lattice) case ('cF','cI') C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1); C66_sym(3,3) = C66(1,1) C66_sym(1,2) = C66(1,2); C66_sym(1,3) = C66(1,2); C66_sym(2,3) = C66(1,2) C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4); C66_sym(6,6) = C66(4,4) ! isotropic C_44 = (C_11-C_12)/2 case ('hP') C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1) C66_sym(3,3) = C66(3,3) C66_sym(1,2) = C66(1,2) C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3) C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4) C66_sym(6,6) = 0.5_pREAL*(C66(1,1)-C66(1,2)) case ('tI') C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1) C66_sym(3,3) = C66(3,3) C66_sym(1,2) = C66(1,2) C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3) C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4) C66_sym(6,6) = C66(6,6) end select do i = 1, 6 do j = i+1, 6 C66_sym(j,i) = C66_sym(i,j) end do end do end function crystal_symmetrize_C66 !-------------------------------------------------------------------------------------------------- !> @brief Labels for twin systems !> details only active twin systems are considered !-------------------------------------------------------------------------------------------------- function crystal_labels_twin(Ntwin,lattice) result(labels) integer, dimension(:), intent(in) :: Ntwin !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) character(len=:), dimension(:), allocatable :: labels real(pREAL), dimension(:,:), allocatable :: twinSystems integer, dimension(:), allocatable :: NtwinMax select case(lattice) case('cF') NtwinMax = CF_NTWINSYSTEM twinSystems = CF_SYSTEMTWIN case('cI') NtwinMax = CI_NTWINSYSTEM twinSystems = CI_SYSTEMTWIN case('hP') NtwinMax = HP_NTWINSYSTEM twinSystems = HP_SYSTEMTWIN case default call IO_error(137,ext_msg='crystal_labels_twin: '//trim(lattice)) end select if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) & call IO_error(145,ext_msg='Ntwin '//trim(lattice)) if (any(Ntwin < 0)) & call IO_error(144,ext_msg='Ntwin '//trim(lattice)) labels = getLabels(Ntwin,NtwinMax,twinSystems) end function crystal_labels_twin !-------------------------------------------------------------------------------------------------- !> @brief Projection of the transverse direction onto the slip plane !> @details: This projection is used to calculate forest hardening for edge dislocations !-------------------------------------------------------------------------------------------------- function slipProjection_transverse(Nslip,lattice,cOverA) result(projection) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(sum(Nslip),sum(Nslip)) :: projection real(pREAL), dimension(3,sum(Nslip)) :: n, t integer :: i, j n = crystal_slip_normal (Nslip,lattice,cOverA) t = crystal_slip_transverse(Nslip,lattice,cOverA) do i=1, sum(Nslip); do j=1, sum(Nslip) projection(i,j) = abs(math_inner(n(:,i),t(:,j))) end do; end do end function slipProjection_transverse !-------------------------------------------------------------------------------------------------- !> @brief Projection of the slip direction onto the slip plane !> @details: This projection is used to calculate forest hardening for screw dislocations !-------------------------------------------------------------------------------------------------- function slipProjection_direction(Nslip,lattice,cOverA) result(projection) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(sum(Nslip),sum(Nslip)) :: projection real(pREAL), dimension(3,sum(Nslip)) :: n, d integer :: i, j n = crystal_slip_normal (Nslip,lattice,cOverA) d = crystal_slip_direction(Nslip,lattice,cOverA) do i=1, sum(Nslip); do j=1, sum(Nslip) projection(i,j) = abs(math_inner(n(:,i),d(:,j))) end do; end do end function slipProjection_direction !-------------------------------------------------------------------------------------------------- !> @brief build a local coordinate system on slip systems !> @details Order: Direction, plane (normal), and common perpendicular !-------------------------------------------------------------------------------------------------- function coordinateSystem_slip(Nslip,lattice,cOverA) result(coordinateSystem) integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem real(pREAL), dimension(:,:), allocatable :: slipSystems integer, dimension(:), allocatable :: NslipMax select case(lattice) case('cF') NslipMax = CF_NSLIPSYSTEM slipSystems = CF_SYSTEMSLIP case('cI') NslipMax = CI_NSLIPSYSTEM slipSystems = CI_SYSTEMSLIP case('hP') NslipMax = HP_NSLIPSYSTEM slipSystems = HP_SYSTEMSLIP case('tI') NslipMax = TI_NSLIPSYSTEM slipSystems = TI_SYSTEMSLIP case default allocate(NslipMax(0)) call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(lattice)) end select if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) & call IO_error(145,ext_msg='Nslip '//trim(lattice)) if (any(Nslip < 0)) & call IO_error(144,ext_msg='Nslip '//trim(lattice)) coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,lattice,cOverA) end function coordinateSystem_slip !-------------------------------------------------------------------------------------------------- !> @brief Populate reduced interaction matrix !-------------------------------------------------------------------------------------------------- function buildInteraction(reacting_used,acting_used,reacting_max,acting_max,values,matrix) integer, dimension(:), intent(in) :: & reacting_used, & !< # of reacting systems per family as specified in material.config acting_used, & !< # of acting systems per family as specified in material.config reacting_max, & !< max # of reacting systems per family for given lattice acting_max !< max # of acting systems per family for given lattice real(pREAL), dimension(:), intent(in) :: values !< interaction values integer, dimension(:,:), intent(in) :: matrix !< interaction types real(pREAL), dimension(sum(reacting_used),sum(acting_used)) :: buildInteraction integer :: & acting_family_index, acting_family, acting_system, & reacting_family_index, reacting_family, reacting_system, & i,j,k,l do acting_family = 1,size(acting_used,1) acting_family_index = sum(acting_used(1:acting_family-1)) do acting_system = 1,acting_used(acting_family) do reacting_family = 1,size(reacting_used,1) reacting_family_index = sum(reacting_used(1:reacting_family-1)) do reacting_system = 1,reacting_used(reacting_family) i = sum( acting_max(1: acting_family-1)) + acting_system j = sum(reacting_max(1:reacting_family-1)) + reacting_system k = acting_family_index + acting_system l = reacting_family_index + reacting_system if (matrix(i,j) > size(values)) call IO_error(138,ext_msg='buildInteraction') buildInteraction(l,k) = values(matrix(i,j)) end do; end do end do; end do end function buildInteraction !-------------------------------------------------------------------------------------------------- !> @brief Build a local coordinate system on slip, twin, trans, cleavage systems !> @details Order: Direction, plane (normal), and common perpendicular !-------------------------------------------------------------------------------------------------- function buildCoordinateSystem(active,potential,system,lattice,cOverA) result(coordinateSystem) integer, dimension(:), intent(in) :: & active, & !< # of active systems per family potential !< # of potential systems per family real(pREAL), dimension(:,:), intent(in) :: & system character(len=*), intent(in) :: & lattice !< Bravais lattice (Pearson symbol) real(pREAL), intent(in) :: & cOverA real(pREAL), dimension(3,3,sum(active)) :: & coordinateSystem real(pREAL), dimension(3) :: & direction, normal integer :: & a, & !< index of active system p, & !< index in potential system matrix f, & !< index of my family s !< index of my system in current family if (lattice == 'tI' .and. cOverA > 2.0_pREAL) & call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(lattice)) if (lattice == 'hP' .and. (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL)) & call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(lattice)) a = 0 activeFamilies: do f = 1,size(active,1) activeSystems: do s = 1,active(f) a = a + 1 p = sum(potential(1:f-1))+s select case(lattice) case ('cF','cI') direction = system(1:3,p) normal = system(4:6,p) case ('tI') direction = [ system(1,p), system(2,p), system(3,p)*cOverA ] normal = [ system(4,p), system(5,p), system(6,p)/cOverA ] case ('hP') direction = [ system(1,p)*1.5_pREAL, & (system(1,p)+2.0_pREAL*system(2,p))*sqrt(0.75_pREAL), & system(4,p)*cOverA ] ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(p/a)]) normal = [ system(5,p), & (system(5,p)+2.0_pREAL*system(6,p))/sqrt(3.0_pREAL), & system(8,p)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(p/a)) case default call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(lattice)) end select coordinateSystem(1:3,1,a) = direction/norm2(direction) coordinateSystem(1:3,2,a) = normal /norm2(normal) coordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),& normal /norm2(normal)) end do activeSystems end do activeFamilies end function buildCoordinateSystem !-------------------------------------------------------------------------------------------------- !> @brief Helper function to define transformation systems ! Needed to calculate Schmid matrix and rotated stiffness matrices. ! @details: use c/a for cF -> hP transformation ! use a_cX for cF -> cI transformation !-------------------------------------------------------------------------------------------------- subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI) integer, dimension(:), intent(in) :: & Ntrans real(pREAL), dimension(3,3,sum(Ntrans)), intent(out) :: & Q, & !< Total rotation: Q = R*B S !< Eigendeformation tensor for phase transformation real(pREAL), optional, intent(in) :: & cOverA, & !< c/a for target hP lattice a_cF, & !< lattice parameter a for cF target lattice a_cI !< lattice parameter a for cI parent lattice type(tRotation) :: & R, & !< Pitsch rotation B !< Rotation of cF to Bain coordinate system real(pREAL), dimension(3,3) :: & U, & !< Bain deformation ss, sd real(pREAL), dimension(3) :: & x, y, z integer :: & i real(pREAL), dimension(3+3,CF_NTRANS), parameter :: & CFTOHP_SYSTEMTRANS = reshape(real( [& -2, 1, 1, 1, 1, 1, & 1,-2, 1, 1, 1, 1, & 1, 1,-2, 1, 1, 1, & 2,-1, 1, -1,-1, 1, & -1, 2, 1, -1,-1, 1, & -1,-1,-2, -1,-1, 1, & -2,-1,-1, 1,-1,-1, & 1, 2,-1, 1,-1,-1, & 1,-1, 2, 1,-1,-1, & 2, 1,-1, -1, 1,-1, & -1,-2,-1, -1, 1,-1, & -1, 1, 2, -1, 1,-1 & ],pREAL),shape(CFTOHP_SYSTEMTRANS)) real(pREAL), dimension(4,cF_Ntrans), parameter :: & CFTOCI_SYSTEMTRANS = real(reshape([& 0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3) 0.0,-1.0, 0.0, 10.26, & 0.0, 0.0, 1.0, 10.26, & 0.0, 0.0,-1.0, 10.26, & 1.0, 0.0, 0.0, 10.26, & -1.0, 0.0, 0.0, 10.26, & 0.0, 0.0, 1.0, 10.26, & 0.0, 0.0,-1.0, 10.26, & 1.0, 0.0, 0.0, 10.26, & -1.0, 0.0, 0.0, 10.26, & 0.0, 1.0, 0.0, 10.26, & 0.0,-1.0, 0.0, 10.26 & ],shape(CFTOCI_SYSTEMTRANS)),pREAL) integer, dimension(9,cF_Ntrans), parameter :: & CFTOCI_BAINVARIANT = reshape( [& 1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3) 1, 0, 0, 0, 1, 0, 0, 0, 1, & 1, 0, 0, 0, 1, 0, 0, 0, 1, & 1, 0, 0, 0, 1, 0, 0, 0, 1, & 0, 1, 0, 1, 0, 0, 0, 0, 1, & 0, 1, 0, 1, 0, 0, 0, 0, 1, & 0, 1, 0, 1, 0, 0, 0, 0, 1, & 0, 1, 0, 1, 0, 0, 0, 0, 1, & 0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0 & ],shape(CFTOCI_BAINVARIANT)) real(pREAL), dimension(4,cF_Ntrans), parameter :: & CFTOCI_BAINROT = real(reshape([& 1.0, 0.0, 0.0, 45.0, & ! Rotate cF austensite to bain variant 1.0, 0.0, 0.0, 45.0, & 1.0, 0.0, 0.0, 45.0, & 1.0, 0.0, 0.0, 45.0, & 0.0, 1.0, 0.0, 45.0, & 0.0, 1.0, 0.0, 45.0, & 0.0, 1.0, 0.0, 45.0, & 0.0, 1.0, 0.0, 45.0, & 0.0, 0.0, 1.0, 45.0, & 0.0, 0.0, 1.0, 45.0, & 0.0, 0.0, 1.0, 45.0, & 0.0, 0.0, 1.0, 45.0 & ],shape(CFTOCI_BAINROT)),pREAL) if (present(a_cI) .and. present(a_cF)) then do i = 1,sum(Ntrans) call R%fromAxisAngle(CFTOCI_SYSTEMTRANS(:,i),degrees=.true.,P=1) call B%fromAxisAngle(CFTOCI_BAINROT(:,i), degrees=.true.,P=1) x = real(CFTOCI_BAINVARIANT(1:3,i),pREAL) y = real(CFTOCI_BAINVARIANT(4:6,i),pREAL) z = real(CFTOCI_BAINVARIANT(7:9,i),pREAL) U = (a_cI/a_cF) * (math_outer(x,x) + (math_outer(y,y)+math_outer(z,z)) * sqrt(2.0_pREAL)) Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix()) S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3 end do else if (present(cOverA)) then ss = MATH_I3 sd = MATH_I3 ss(1,3) = sqrt(2.0_pREAL)/4.0_pREAL sd(3,3) = cOverA/sqrt(8.0_pREAL/3.0_pREAL) do i = 1,sum(Ntrans) x = CFTOHP_SYSTEMTRANS(1:3,i)/norm2(CFTOHP_SYSTEMTRANS(1:3,i)) z = CFTOHP_SYSTEMTRANS(4:6,i)/norm2(CFTOHP_SYSTEMTRANS(4:6,i)) y = -math_cross(x,z) Q(1:3,1,i) = x Q(1:3,2,i) = y Q(1:3,3,i) = z S(1:3,1:3,i) = matmul(Q(1:3,1:3,i), matmul(matmul(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only end do else call IO_error(132,ext_msg='buildTransformationSystem') end if end subroutine buildTransformationSystem !-------------------------------------------------------------------------------------------------- !> @brief select active systems as strings !-------------------------------------------------------------------------------------------------- function getlabels(active,potential,system) result(labels) integer, dimension(:), intent(in) :: & active, & !< # of active systems per family potential !< # of potential systems per family real(pREAL), dimension(:,:), intent(in) :: & system character(len=:), dimension(:), allocatable :: labels character(len=:), allocatable :: label integer :: i,j integer :: & a, & !< index of active system p, & !< index in potential system matrix f, & !< index of my family s !< index of my system in current family i = 2*size(system,1) + (size(system,1) - 2) + 4 ! 2 letters per index + spaces + brackets allocate(character(len=i) :: labels(sum(active)), label) a = 0 activeFamilies: do f = 1,size(active,1) activeSystems: do s = 1,active(f) a = a + 1 p = sum(potential(1:f-1))+s i = 1 label(i:i) = '[' direction: do j = 1, size(system,1)/2 write(label(i+1:i+2),'(I2.1)') int(system(j,p)) label(i+3:i+3) = ' ' i = i + 3 end do direction label(i:i) = ']' i = i +1 label(i:i) = '(' normal: do j = size(system,1)/2+1, size(system,1) write(label(i+1:i+2),'(I2.1)') int(system(j,p)) label(i+3:i+3) = ' ' i = i + 3 end do normal label(i:i) = ')' labels(a) = label end do activeSystems end do activeFamilies end function getlabels !-------------------------------------------------------------------------------------------------- !> @brief Equivalent Poisson's ratio (ν) !> @details https://doi.org/10.1143/JPSJ.20.635 !-------------------------------------------------------------------------------------------------- pure function crystal_isotropic_nu(C,assumption,lattice) result(nu) real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation) character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss') character(len=*), optional, intent(in) :: lattice real(pREAL) :: nu real(pREAL) :: K, mu logical :: error real(pREAL), dimension(6,6) :: S if (assumption == 'isostrain') then K = sum(C(1:3,1:3)) / 9.0_pREAL elseif (assumption == 'isostress') then call math_invert(S,error,C) if (error) error stop 'matrix inversion failed' K = 1.0_pREAL / sum(S(1:3,1:3)) else error stop 'invalid assumption' end if mu = crystal_isotropic_mu(C,assumption,lattice) nu = (1.5_pREAL*K-mu)/(3.0_pREAL*K+mu) end function crystal_isotropic_nu !-------------------------------------------------------------------------------------------------- !> @brief Equivalent shear modulus (μ) !> @details https://doi.org/10.1143/JPSJ.20.635 !> @details Nonlinear Mechanics of Crystals 10.1007/978-94-007-0350-6, pp 563 !-------------------------------------------------------------------------------------------------- pure function crystal_isotropic_mu(C,assumption,lattice) result(mu) real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation) character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss') character(len=*), optional, intent(in) :: lattice real(pREAL) :: mu logical :: error real(pREAL), dimension(6,6) :: S if (assumption == 'isostrain') then select case(misc_optional(lattice,'')) case('cF','cI') mu = ( C(1,1) - C(1,2) + C(4,4)*3.0_pREAL) / 5.0_pREAL case default mu = ( C(1,1)+C(2,2)+C(3,3) & - C(1,2)-C(2,3)-C(1,3) & +(C(4,4)+C(5,5)+C(6,6)) * 3.0_pREAL & ) / 15.0_pREAL end select elseif (assumption == 'isostress') then select case(misc_optional(lattice,'')) case('cF','cI') mu = 5.0_pREAL & / (4.0_pREAL/(C(1,1)-C(1,2)) + 3.0_pREAL/C(4,4)) case default call math_invert(S,error,C) if (error) error stop 'matrix inversion failed' mu = 15.0_pREAL & / (4.0_pREAL*(S(1,1)+S(2,2)+S(3,3)-S(1,2)-S(2,3)-S(1,3)) + 3.0_pREAL*(S(4,4)+S(5,5)+S(6,6))) end select else error stop 'invalid assumption' end if end function crystal_isotropic_mu !-------------------------------------------------------------------------------------------------- !> @brief Check correctness of some crystal functions. !-------------------------------------------------------------------------------------------------- subroutine crystal_selfTest() real(pREAL), dimension(:,:,:), allocatable :: CoSy real(pREAL), dimension(:,:), allocatable :: system real(pREAL), dimension(6,6) :: C, C_cF, C_cI, C_hP, C_tI real(pREAL), dimension(3,3) :: T, T_cF, T_cI, T_hP, T_tI real(pREAL), dimension(2) :: r real(pREAL) :: lambda integer :: i call random_number(r) system = reshape([1.0_pREAL+r(1),0.0_pREAL,0.0_pREAL, 0.0_pREAL,1.0_pREAL+r(2),0.0_pREAL],[6,1]) CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pREAL) if (any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem' if (any(dNeq(buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'cI',0.0_pReal), & buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.0_pReal)))) & error stop 'cI/tI coordinate system' if (all(dEq( buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.1_pReal + r(1)*0.9_pReal), & buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.0_pReal)))) & error stop 'tI coordinate system' do i = 1, 10 call random_number(C) C_cF = crystal_symmetrize_C66(C,'cI') C_cI = crystal_symmetrize_C66(C,'cF') C_hP = crystal_symmetrize_C66(C,'hP') C_tI = crystal_symmetrize_C66(C,'tI') if (any(dNeq(C_cI,transpose(C_cF)))) error stop 'SymmetryC66/cI-cF' if (any(dNeq(C_cF,transpose(C_cI)))) error stop 'SymmetryC66/cF-cI' if (any(dNeq(C_hP,transpose(C_hP)))) error stop 'SymmetryC66/hP' if (any(dNeq(C_tI,transpose(C_tI)))) error stop 'SymmetryC66/tI' if (any(dNeq(C(1,1),[C_cF(1,1),C_cF(2,2),C_cF(3,3)]))) error stop 'SymmetryC_11-22-33/c' if (any(dNeq(C(1,2),[C_cF(1,2),C_cF(1,3),C_cF(2,3)]))) error stop 'SymmetryC_12-13-23/c' if (any(dNeq(C(4,4),[C_cF(4,4),C_cF(5,5),C_cF(6,6)]))) error stop 'SymmetryC_44-55-66/c' if (any(dNeq(C(1,1),[C_hP(1,1),C_hP(2,2)]))) error stop 'SymmetryC_11-22/hP' if (any(dNeq(C(1,3),[C_hP(1,3),C_hP(2,3)]))) error stop 'SymmetryC_13-23/hP' if (any(dNeq(C(4,4),[C_hP(4,4),C_hP(5,5)]))) error stop 'SymmetryC_44-55/hP' if (any(dNeq(C(1,1),[C_tI(1,1),C_tI(2,2)]))) error stop 'SymmetryC_11-22/tI' if (any(dNeq(C(1,3),[C_tI(1,3),C_tI(2,3)]))) error stop 'SymmetryC_13-23/tI' if (any(dNeq(C(4,4),[C_tI(4,4),C_tI(5,5)]))) error stop 'SymmetryC_44-55/tI' call random_number(T) T_cF = crystal_symmetrize_33(T,'cI') T_cI = crystal_symmetrize_33(T,'cF') T_hP = crystal_symmetrize_33(T,'hP') T_tI = crystal_symmetrize_33(T,'tI') if (any(dNeq0(T_cF) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/c' if (any(dNeq0(T_hP) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/hP' if (any(dNeq0(T_tI) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/tI' if (any(dNeq(T(1,1),[T_cI(1,1),T_cI(2,2),T_cI(3,3)]))) error stop 'Symmetry33_11-22-33/c' if (any(dNeq(T(1,1),[T_hP(1,1),T_hP(2,2)]))) error stop 'Symmetry33_11-22/hP' if (any(dNeq(T(1,1),[T_tI(1,1),T_tI(2,2)]))) error stop 'Symmetry33_11-22/tI' end do call random_number(C) C(1,1) = C(1,1) + C(1,2) + 0.1_pREAL C(1,3) = C(1,2) C(3,3) = C(1,1) C(4,4) = 0.5_pREAL * (C(1,1) - C(1,2)) C(6,6) = C(4,4) C_cI = crystal_symmetrize_C66(C,'cI') if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/cI' if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/cI' lambda = C_cI(1,2) if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostrain','cI')), & crystal_isotropic_nu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/cI' if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostress','cI')), & crystal_isotropic_nu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/cI' C_hP = crystal_symmetrize_C66(C,'hP') if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/hP' if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/hP' lambda = C_hP(1,2) if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostrain','hP')), & crystal_isotropic_nu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/hP' if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostress','hP')), & crystal_isotropic_nu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/hP' C_tI = crystal_symmetrize_C66(C,'tI') if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/tI' if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/tI' lambda = C_tI(1,2) if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostrain','tI')), & crystal_isotropic_nu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/tI' if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostress','tI')), & crystal_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/tI' call random_number(C) C = crystal_symmetrize_C66(C+math_eye(6),'cI') if (dNeq(crystal_isotropic_mu(C,'isostrain','cI'), crystal_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pREAL)) & error stop 'isotropic_mu/isostrain/cI-hP' if (dNeq(crystal_isotropic_nu(C,'isostrain','cF'), crystal_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pREAL)) & error stop 'isotropic_nu/isostrain/cF-tI' if (dNeq(crystal_isotropic_mu(C,'isostress','cI'), crystal_isotropic_mu(C,'isostress'), 1.0e-12_pREAL)) & error stop 'isotropic_mu/isostress/cI-hP' if (dNeq(crystal_isotropic_nu(C,'isostress','cF'), crystal_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) & error stop 'isotropic_nu/isostress/cF-tI' end subroutine crystal_selfTest end module crystal