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Separating functionality 

lattice should become a module with static data and functions
This commit is contained in:
Martin Diehl 2021-05-31 23:02:51 +02:00
parent 8f15243a24
commit 431416b5ba
8 changed files with 71 additions and 99 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 185cb53be76eded17565c5fa91bd9b4499cda4b8 Subproject commit 5ecf7d74a79da155aed31e776963c7bc10eb9890

43
src/lattice.f90
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@ -365,25 +365,11 @@ module lattice
1, 1, 1, 1,-2, 1 & 1, 1, 1, 1,-2, 1 &
],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x) ],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
enum, bind(c); enumerator :: &
lattice_UNDEFINED_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_HEX_ID, &
lattice_BCT_ID
end enum
! SHOULD NOT BE PART OF LATTICE BEGIN ! SHOULD NOT BE PART OF LATTICE BEGIN
real(pReal), dimension(:), allocatable, public, protected :: & real(pReal), dimension(:), allocatable, public, protected :: &
lattice_mu, lattice_nu, & lattice_mu, lattice_nu
lattice_mu_phi, &
lattice_rho, &
lattice_c_p
real(pReal), dimension(:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66 lattice_C66
integer(kind(lattice_UNDEFINED_ID)), dimension(:), allocatable, public, protected :: &
lattice_structure
! SHOULD NOT BE PART OF LATTICE END ! SHOULD NOT BE PART OF LATTICE END
interface lattice_forestProjection_edge interface lattice_forestProjection_edge
@ -396,10 +382,6 @@ module lattice
public :: & public :: &
lattice_init, & lattice_init, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_HEX_ID, &
lattice_BCT_ID, &
lattice_equivalent_nu, & lattice_equivalent_nu, &
lattice_equivalent_mu, & lattice_equivalent_mu, &
lattice_applyLatticeSymmetry33, & lattice_applyLatticeSymmetry33, &
@ -446,11 +428,9 @@ subroutine lattice_init
phases => config_material%get('phase') phases => config_material%get('phase')
Nphases = phases%length Nphases = phases%length
allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID) allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
allocate(lattice_rho, & allocate(lattice_mu, lattice_nu,&
lattice_mu, lattice_nu,&
source=[(0.0_pReal,i=1,Nphases)]) source=[(0.0_pReal,i=1,Nphases)])
do ph = 1, phases%length do ph = 1, phases%length
@ -466,19 +446,6 @@ subroutine lattice_init
lattice_C66(3,3,ph) = elasticity%get_asFloat('C_33',defaultVal=0.0_pReal) lattice_C66(3,3,ph) = elasticity%get_asFloat('C_33',defaultVal=0.0_pReal)
lattice_C66(6,6,ph) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal) lattice_C66(6,6,ph) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal)
select case(phase%get_asString('lattice'))
case('cF')
lattice_structure(ph) = lattice_FCC_ID
case('cI')
lattice_structure(ph) = lattice_BCC_ID
case('hP')
lattice_structure(ph) = lattice_HEX_ID
case('tI')
lattice_structure(ph) = lattice_BCT_ID
case default
call IO_error(130,ext_msg='lattice_init: '//phase%get_asString('lattice'))
end select
lattice_C66(1:6,1:6,ph) = applyLatticeSymmetryC66(lattice_C66(1:6,1:6,ph),phase%get_asString('lattice')) lattice_C66(1:6,1:6,ph) = applyLatticeSymmetryC66(lattice_C66(1:6,1:6,ph),phase%get_asString('lattice'))
lattice_nu(ph) = lattice_equivalent_nu(lattice_C66(1:6,1:6,ph),'voigt') lattice_nu(ph) = lattice_equivalent_nu(lattice_C66(1:6,1:6,ph),'voigt')
@ -489,8 +456,6 @@ subroutine lattice_init
if (abs(lattice_C66(i,i,ph))<tol_math_check) & if (abs(lattice_C66(i,i,ph))<tol_math_check) &
call IO_error(135,el=i,ip=ph,ext_msg='matrix diagonal "el"ement of phase "ip"') call IO_error(135,el=i,ip=ph,ext_msg='matrix diagonal "el"ement of phase "ip"')
enddo enddo
lattice_rho(ph) = phase%get_asFloat('rho', defaultVal=0.0_pReal)
! SHOULD NOT BE PART OF LATTICE END ! SHOULD NOT BE PART OF LATTICE END
call selfTest call selfTest
@ -794,7 +759,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
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, & 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, & 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, & 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, & 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, & 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, & 28,28,28,25,25,28,28,28,25,28,28,28, 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, &

20
src/phase.f90
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@ -19,6 +19,11 @@ module phase
implicit none implicit none
private private
character(len=2), allocatable, dimension(:) :: phase_lattice
real(pReal), allocatable, dimension(:) :: phase_cOverA
real(pReal), allocatable, dimension(:) :: phase_rho
type(tRotationContainer), dimension(:), allocatable :: & type(tRotationContainer), dimension(:), allocatable :: &
phase_orientation0, & phase_orientation0, &
phase_orientation phase_orientation
@ -348,7 +353,8 @@ subroutine phase_init
class (tNode), pointer :: & class (tNode), pointer :: &
debug_constitutive, & debug_constitutive, &
materials, & materials, &
phases phases, &
phase
print'(/,a)', ' <<<+- phase init -+>>>'; flush(IO_STDOUT) print'(/,a)', ' <<<+- phase init -+>>>'; flush(IO_STDOUT)
@ -365,9 +371,19 @@ subroutine phase_init
materials => config_material%get('material') materials => config_material%get('material')
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(phase_lattice(phases%length))
allocate(phase_cOverA(phases%length),source=-1.0_pReal)
allocate(phase_rho(phases%length))
allocate(phase_orientation0(phases%length)) allocate(phase_orientation0(phases%length))
do ph = 1,phases%length do ph = 1,phases%length
phase => phases%get(ph)
phase_lattice(ph) = phase%get_asString('lattice')
if (all(phase_lattice(ph) /= ['cF','cI','hP','tI'])) &
call IO_error(130,ext_msg='phase_init: '//phase%get_asString('lattice'))
if (any(phase_lattice(ph) == ['hP','tI'])) &
phase_cOverA(ph) = phase%get_asFloat('c/a')
phase_rho(ph) = phase%get_asFloat('rho',defaultVal=0.0_pReal)
allocate(phase_orientation0(ph)%data(count(material_phaseID==ph))) allocate(phase_orientation0(ph)%data(count(material_phaseID==ph)))
enddo enddo

81
src/phase_mechanical.f90
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@ -896,55 +896,46 @@ subroutine crystallite_results(group,ph)
integer :: ou integer :: ou
real(pReal), allocatable, dimension(:,:) :: selected_rotations real(pReal), allocatable, dimension(:,:) :: selected_rotations
character(len=:), allocatable :: structureLabel
call results_closeGroup(results_addGroup(group//'/mechanical')) call results_closeGroup(results_addGroup(group//'/mechanical'))
do ou = 1, size(output_constituent(ph)%label) do ou = 1, size(output_constituent(ph)%label)
select case (output_constituent(ph)%label(ou)) select case (output_constituent(ph)%label(ou))
case('F') case('F')
call results_writeDataset(group//'/mechanical/',phase_mechanical_F(ph)%data,'F',& call results_writeDataset(group//'/mechanical/',phase_mechanical_F(ph)%data,'F',&
'deformation gradient','1') 'deformation gradient','1')
case('F_e') case('F_e')
call results_writeDataset(group//'/mechanical/',phase_mechanical_Fe(ph)%data,'F_e',& call results_writeDataset(group//'/mechanical/',phase_mechanical_Fe(ph)%data,'F_e',&
'elastic deformation gradient','1') 'elastic deformation gradient','1')
case('F_p') case('F_p')
call results_writeDataset(group//'/mechanical/',phase_mechanical_Fp(ph)%data,'F_p', & call results_writeDataset(group//'/mechanical/',phase_mechanical_Fp(ph)%data,'F_p', &
'plastic deformation gradient','1') 'plastic deformation gradient','1')
case('F_i') case('F_i')
call results_writeDataset(group//'/mechanical/',phase_mechanical_Fi(ph)%data,'F_i', & call results_writeDataset(group//'/mechanical/',phase_mechanical_Fi(ph)%data,'F_i', &
'inelastic deformation gradient','1') 'inelastic deformation gradient','1')
case('L_p') case('L_p')
call results_writeDataset(group//'/mechanical/',phase_mechanical_Lp(ph)%data,'L_p', & call results_writeDataset(group//'/mechanical/',phase_mechanical_Lp(ph)%data,'L_p', &
'plastic velocity gradient','1/s') 'plastic velocity gradient','1/s')
case('L_i') case('L_i')
call results_writeDataset(group//'/mechanical/',phase_mechanical_Li(ph)%data,'L_i', & call results_writeDataset(group//'/mechanical/',phase_mechanical_Li(ph)%data,'L_i', &
'inelastic velocity gradient','1/s') 'inelastic velocity gradient','1/s')
case('P') case('P')
call results_writeDataset(group//'/mechanical/',phase_mechanical_P(ph)%data,'P', & call results_writeDataset(group//'/mechanical/',phase_mechanical_P(ph)%data,'P', &
'first Piola-Kirchhoff stress','Pa') 'first Piola-Kirchhoff stress','Pa')
case('S') case('S')
call results_writeDataset(group//'/mechanical/',phase_mechanical_S(ph)%data,'S', & call results_writeDataset(group//'/mechanical/',phase_mechanical_S(ph)%data,'S', &
'second Piola-Kirchhoff stress','Pa') 'second Piola-Kirchhoff stress','Pa')
case('O') case('O')
select case(lattice_structure(ph)) selected_rotations = select_rotations(phase_orientation(ph)%data)
case(lattice_FCC_ID) call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&
structureLabel = 'cF' 'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
case(lattice_BCC_ID) call results_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/'//output_constituent(ph)%label(ou))
structureLabel = 'cI' if (any(phase_lattice(ph) == ['hP', 'tI'])) &
case(lattice_HEX_ID) call results_addAttribute('c/a',phase_cOverA(ph),group//'/mechanical/'//output_constituent(ph)%label(ou))
structureLabel = 'hP' end select
case(lattice_BCT_ID) enddo
structureLabel = 'tI'
end select
selected_rotations = select_rotations(phase_orientation(ph)%data)
call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&
'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
call results_addAttribute('lattice',structureLabel,group//'/mechanical/'//output_constituent(ph)%label(ou))
end select
enddo
contains contains

6
src/phase_mechanical_elastic.f90
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@ -4,7 +4,7 @@ submodule(phase:mechanical) elastic
real(pReal), dimension(6,6) :: & real(pReal), dimension(6,6) :: &
C66 !< Elastic constants in Voig notation C66 !< Elastic constants in Voig notation
end type tParameters end type tParameters
type(tParameters), allocatable, dimension(:) :: param type(tParameters), allocatable, dimension(:) :: param
contains contains
@ -30,13 +30,13 @@ module subroutine elastic_init(phases)
print'(a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT) print'(a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
allocate(param(phases%length)) allocate(param(phases%length))
do ph = 1, phases%length do ph = 1, phases%length
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
elastic => mech%get('elastic') elastic => mech%get('elastic')
if (elastic%get_asString('type') /= 'Hooke') call IO_error(200,ext_msg=elastic%get_asString('type')) if (elastic%get_asString('type') /= 'Hooke') call IO_error(200,ext_msg=elastic%get_asString('type'))
associate(prm => param(ph)) associate(prm => param(ph))
struct = phase%get_asString('lattice') struct = phase%get_asString('lattice')
if (struct /= 'cI' .and. struct /= 'cF' .and. struct /= 'hP' .and. struct /= 'tI') & if (struct /= 'cI' .and. struct /= 'cF' .and. struct /= 'hP' .and. struct /= 'tI') &

8
src/phase_mechanical_plastic_dislotwin.f90
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@ -202,7 +202,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%n0_sl = lattice_slip_normal(N_sl,phase%get_asString('lattice'),& prm%n0_sl = lattice_slip_normal(N_sl,phase%get_asString('lattice'),&
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
prm%fccTwinTransNucleation = lattice_structure(ph) == lattice_FCC_ID .and. (N_sl(1) == 12) prm%fccTwinTransNucleation = phase_lattice(ph) == 'cF' .and. (N_sl(1) == 12)
if(prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_FCC_TWINNUCLEATIONSLIPPAIR if(prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_FCC_TWINNUCLEATIONSLIPPAIR
rho_mob_0 = pl%get_as1dFloat('rho_mob_0', requiredSize=size(N_sl)) rho_mob_0 = pl%get_as1dFloat('rho_mob_0', requiredSize=size(N_sl))
@ -231,7 +231,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
! multiplication factor according to crystal structure (nearest neighbors bcc vs fcc/hex) ! multiplication factor according to crystal structure (nearest neighbors bcc vs fcc/hex)
! details: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981 ! details: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
prm%omega = pl%get_asFloat('omega', defaultVal = 1000.0_pReal) & prm%omega = pl%get_asFloat('omega', defaultVal = 1000.0_pReal) &
* merge(12.0_pReal,8.0_pReal,any(lattice_structure(ph) == [lattice_FCC_ID,lattice_HEX_ID])) * merge(12.0_pReal,8.0_pReal,any(phase_lattice(ph) == ['cF','hP']))
! expand: family => system ! expand: family => system
rho_mob_0 = math_expand(rho_mob_0, N_sl) rho_mob_0 = math_expand(rho_mob_0, N_sl)
@ -340,7 +340,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
pl%get_asFloat('a_cI', defaultVal=0.0_pReal), & pl%get_asFloat('a_cI', defaultVal=0.0_pReal), &
pl%get_asFloat('a_cF', defaultVal=0.0_pReal)) pl%get_asFloat('a_cF', defaultVal=0.0_pReal))
if (lattice_structure(ph) /= lattice_FCC_ID) then if (phase_lattice(ph) /= 'cF') then
prm%dot_N_0_tr = pl%get_as1dFloat('dot_N_0_tr') prm%dot_N_0_tr = pl%get_as1dFloat('dot_N_0_tr')
prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,N_tr) prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,N_tr)
endif endif
@ -355,7 +355,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
if ( prm%i_tr < 0.0_pReal) extmsg = trim(extmsg)//' i_tr' if ( prm%i_tr < 0.0_pReal) extmsg = trim(extmsg)//' i_tr'
if (any(prm%t_tr < 0.0_pReal)) extmsg = trim(extmsg)//' t_tr' if (any(prm%t_tr < 0.0_pReal)) extmsg = trim(extmsg)//' t_tr'
if (any(prm%s < 0.0_pReal)) extmsg = trim(extmsg)//' p_tr' if (any(prm%s < 0.0_pReal)) extmsg = trim(extmsg)//' p_tr'
if (lattice_structure(ph) /= lattice_FCC_ID) then if (phase_lattice(ph) /= 'cF') then
if (any(prm%dot_N_0_tr < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr' if (any(prm%dot_N_0_tr < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr'
endif endif
else transActive else transActive

6
src/phase_mechanical_plastic_nonlocal.f90
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@ -622,7 +622,7 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
! coefficients are corrected for the line tension effect ! coefficients are corrected for the line tension effect
! (see Kubin,Devincre,Hoc; 2008; Modeling dislocation storage rates and mean free paths in face-centered cubic crystals) ! (see Kubin,Devincre,Hoc; 2008; Modeling dislocation storage rates and mean free paths in face-centered cubic crystals)
if (any(lattice_structure(ph) == [LATTICE_bcc_ID,LATTICE_fcc_ID])) then if (any(phase_lattice(ph) == ['cI','cF'])) then
myInteractionMatrix = prm%h_sl_sl & myInteractionMatrix = prm%h_sl_sl &
* spread(( 1.0_pReal - prm%f_F & * spread(( 1.0_pReal - prm%f_F &
+ prm%f_F & + prm%f_F &
@ -1055,7 +1055,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
!**************************************************************************** !****************************************************************************
!*** dislocation multiplication !*** dislocation multiplication
rhoDotMultiplication = 0.0_pReal rhoDotMultiplication = 0.0_pReal
isBCC: if (lattice_structure(ph) == LATTICE_bcc_ID) then isBCC: if (phase_lattice(ph) == 'cI') then
forall (s = 1:ns, sum(abs(v(s,1:4))) > 0.0_pReal) forall (s = 1:ns, sum(abs(v(s,1:4))) > 0.0_pReal)
rhoDotMultiplication(s,1:2) = sum(abs(gdot(s,3:4))) / prm%b_sl(s) & ! assuming double-cross-slip of screws to be decisive for multiplication rhoDotMultiplication(s,1:2) = sum(abs(gdot(s,3:4))) / prm%b_sl(s) & ! assuming double-cross-slip of screws to be decisive for multiplication
* sqrt(stt%rho_forest(s,en)) / prm%i_sl(s) ! & ! mean free path * sqrt(stt%rho_forest(s,en)) / prm%i_sl(s) ! & ! mean free path
@ -1111,7 +1111,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
+ rhoDip(:,c) * (abs(gdot(:,2*c-1)) + abs(gdot(:,2*c)))) ! single knocks dipole constituent + rhoDip(:,c) * (abs(gdot(:,2*c-1)) + abs(gdot(:,2*c)))) ! single knocks dipole constituent
! annihilated screw dipoles leave edge jogs behind on the colinear system ! annihilated screw dipoles leave edge jogs behind on the colinear system
if (lattice_structure(ph) == LATTICE_fcc_ID) & if (phase_lattice(ph) == 'cF') &
forall (s = 1:ns, prm%colinearSystem(s) > 0) & forall (s = 1:ns, prm%colinearSystem(s) > 0) &
rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) & rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) &
* 0.25_pReal * sqrt(stt%rho_forest(s,en)) * (dUpper(s,2) + dLower(s,2)) * prm%f_ed * 0.25_pReal * sqrt(stt%rho_forest(s,en)) * (dUpper(s,2) + dLower(s,2)) * prm%f_ed

4
src/phase_thermal.f90
View File

@ -196,8 +196,8 @@ module function phase_mu_T(co,ce) result(mu)
real(pReal) :: mu real(pReal) :: mu
mu = lattice_rho(material_phaseID(co,ce)) & mu = phase_rho(material_phaseID(co,ce)) &
* param(material_phaseID(co,ce))%C_p * param(material_phaseID(co,ce))%C_p
end function phase_mu_T end function phase_mu_T