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only store parameters that are needed during the simulation

This commit is contained in:
Martin Diehl 2020-03-16 08:16:55 +01:00
parent 411ff6d3a5
commit ef4b24646d
1 changed files with 109 additions and 123 deletions
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192
src/constitutive_plastic_dislotwin.f90
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@ -14,8 +14,8 @@ submodule(constitutive) plastic_dislotwin
type :: tParameters
real(pReal) :: &
mu, &
nu, &
mu, & !< equivalent shear modulus
nu, & !< equivalent shear Poisson's ratio
D0, & !< prefactor for self-diffusion coefficient
Qsd, & !< activation energy for dislocation climb
omega, & !< frequency factor for dislocation climb
@ -30,14 +30,11 @@ submodule(constitutive) plastic_dislotwin
xc_twin, & !< critical distance for formation of twin nucleus
xc_trans, & !< critical distance for formation of trans nucleus
V_cs, & !< cross slip volume
sbResistance, & !< value for shearband resistance (might become an internal state variable at some point)
sbResistance, & !< value for shearband resistance
sbVelocity, & !< value for shearband velocity_0
E_sb, & !< activation energy for shear bands
SFE_0K, & !< stacking fault energy at zero K
dSFE_dT, & !< temperature dependance of stacking fault energy
aTol_rho, & !< absolute tolerance for integration of dislocation density
aTol_f_tw, & !< absolute tolerance for integration of twin volume fraction
aTol_f_tr, & !< absolute tolerance for integration of trans volume fraction
dSFE_dT, & !< temperature dependence of stacking fault energy
gamma_fcc_hex, & !< Free energy difference between austensite and martensite
i_tr, & !<
h !< Stack height of hex nucleus
@ -53,7 +50,6 @@ submodule(constitutive) plastic_dislotwin
dot_N_0_tr, & !< trans nucleation rate [1/m³s] for each trans system
t_tw, & !< twin thickness [m] for each twin system
CLambdaSlip, & !< Adj. parameter for distance between 2 forest dislocations for each slip system
atomicVolume, &
t_tr, & !< martensite lamellar thickness [m] for each trans system and instance
p, & !< p-exponent in glide velocity
q, & !< q-exponent in glide velocity
@ -80,10 +76,6 @@ submodule(constitutive) plastic_dislotwin
sum_N_sl, & !< total number of active slip system
sum_N_tw, & !< total number of active twin system
sum_N_tr !< total number of active transformation system
integer, allocatable, dimension(:) :: &
N_sl, & !< number of active slip systems for each family
N_tw, & !< number of active twin systems for each family
N_tr !< number of active transformation systems for each family
integer, allocatable, dimension(:,:) :: &
fcc_twinNucleationSlipPair ! ToDo: Better name? Is also use for trans
character(len=pStringLen), allocatable, dimension(:) :: &
@ -140,7 +132,8 @@ module subroutine plastic_dislotwin_init
NipcMyPhase, &
sizeState, sizeDotState, &
startIndex, endIndex
integer, dimension(:), allocatable :: &
N_sl, N_tw, N_tr
character(len=pStringLen) :: &
extmsg = ''
@ -173,10 +166,6 @@ module subroutine plastic_dislotwin_init
dst => dependentState(phase_plasticityInstance(p)), &
config => config_phase(p))
prm%aTol_rho = config%getFloat('atol_rho', defaultVal=1.0_pReal)
prm%aTol_f_tw = config%getFloat('atol_twinfrac', defaultVal=1.0e-7_pReal)
prm%aTol_f_tr = config%getFloat('atol_transfrac', defaultVal=1.0e-6_pReal)
prm%output = config%getStrings('(output)', defaultVal=emptyStringArray)
! This data is read in already in lattice
@ -186,41 +175,38 @@ module subroutine plastic_dislotwin_init
!--------------------------------------------------------------------------------------------------
! slip related parameters
prm%N_sl = config%getInts('nslip',defaultVal=emptyIntArray)
prm%sum_N_sl = sum(prm%N_sl)
N_sl = config%getInts('nslip',defaultVal=emptyIntArray)
prm%sum_N_sl = sum(N_sl)
slipActive: if (prm%sum_N_sl > 0) then
prm%P_sl = lattice_SchmidMatrix_slip(prm%N_sl,config%getString('lattice_structure'),&
prm%P_sl = lattice_SchmidMatrix_slip(N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%h_sl_sl = lattice_interaction_SlipBySlip(prm%N_sl, &
config%getFloats('interaction_slipslip'), &
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure'))
prm%forestProjection = lattice_forestProjection_edge(prm%N_sl,config%getString('lattice_structure'),&
prm%forestProjection = lattice_forestProjection_edge(N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%forestProjection = transpose(prm%forestProjection)
prm%n0_sl = lattice_slip_normal(prm%N_sl,config%getString('lattice_structure'),&
prm%n0_sl = lattice_slip_normal(N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%fccTwinTransNucleation = merge(.true., .false., lattice_structure(p) == lattice_FCC_ID) &
.and. (prm%N_sl(1) == 12)
if(prm%fccTwinTransNucleation) &
prm%fcc_twinNucleationSlipPair = lattice_FCC_TWINNUCLEATIONSLIPPAIR
.and. (N_sl(1) == 12)
if(prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_FCC_TWINNUCLEATIONSLIPPAIR
prm%rho_mob_0 = config%getFloats('rhoedge0', requiredSize=size(prm%N_sl))
prm%rho_dip_0 = config%getFloats('rhoedgedip0',requiredSize=size(prm%N_sl))
prm%v0 = config%getFloats('v0', requiredSize=size(prm%N_sl))
prm%b_sl = config%getFloats('slipburgers',requiredSize=size(prm%N_sl))
prm%Delta_F = config%getFloats('qedge', requiredSize=size(prm%N_sl))
prm%CLambdaSlip = config%getFloats('clambdaslip',requiredSize=size(prm%N_sl))
prm%p = config%getFloats('p_slip', requiredSize=size(prm%N_sl))
prm%q = config%getFloats('q_slip', requiredSize=size(prm%N_sl))
prm%B = config%getFloats('b', requiredSize=size(prm%N_sl), &
defaultVal=[(0.0_pReal, i=1,size(prm%N_sl))])
prm%rho_mob_0 = config%getFloats('rhoedge0', requiredSize=size(N_sl))
prm%rho_dip_0 = config%getFloats('rhoedgedip0',requiredSize=size(N_sl))
prm%v0 = config%getFloats('v0', requiredSize=size(N_sl))
prm%b_sl = config%getFloats('slipburgers',requiredSize=size(N_sl))
prm%Delta_F = config%getFloats('qedge', requiredSize=size(N_sl))
prm%CLambdaSlip = config%getFloats('clambdaslip',requiredSize=size(N_sl))
prm%p = config%getFloats('p_slip', requiredSize=size(N_sl))
prm%q = config%getFloats('q_slip', requiredSize=size(N_sl))
prm%B = config%getFloats('b', requiredSize=size(N_sl), &
defaultVal=[(0.0_pReal, i=1,size(N_sl))])
prm%tau_0 = config%getFloat('solidsolutionstrength')
prm%CEdgeDipMinDistance = config%getFloat('cedgedipmindistance')
prm%D0 = config%getFloat('d0')
prm%Qsd = config%getFloat('qsd')
prm%atomicVolume = config%getFloat('catomicvolume') * prm%b_sl**3.0_pReal
prm%ExtendedDislocations = config%keyExists('/extend_dislocations/')
if (prm%ExtendedDislocations) then
prm%SFE_0K = config%getFloat('sfe_0k')
@ -230,21 +216,18 @@ module subroutine plastic_dislotwin_init
! multiplication factor according to crystal structure (nearest neighbors bcc vs fcc/hex)
! details: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
prm%omega = config%getFloat('omega', defaultVal = 1000.0_pReal) &
* merge(12.0_pReal, &
8.0_pReal, &
any(lattice_structure(p) == [lattice_FCC_ID,lattice_HEX_ID]))
* merge(12.0_pReal,8.0_pReal,any(lattice_structure(p) == [lattice_FCC_ID,lattice_HEX_ID]))
! expand: family => system
prm%rho_mob_0 = math_expand(prm%rho_mob_0, prm%N_sl)
prm%rho_dip_0 = math_expand(prm%rho_dip_0, prm%N_sl)
prm%v0 = math_expand(prm%v0, prm%N_sl)
prm%b_sl = math_expand(prm%b_sl, prm%N_sl)
prm%Delta_F = math_expand(prm%Delta_F, prm%N_sl)
prm%CLambdaSlip = math_expand(prm%CLambdaSlip, prm%N_sl)
prm%p = math_expand(prm%p, prm%N_sl)
prm%q = math_expand(prm%q, prm%N_sl)
prm%B = math_expand(prm%B, prm%N_sl)
prm%atomicVolume = math_expand(prm%atomicVolume,prm%N_sl)
prm%rho_mob_0 = math_expand(prm%rho_mob_0, N_sl)
prm%rho_dip_0 = math_expand(prm%rho_dip_0, N_sl)
prm%v0 = math_expand(prm%v0, N_sl)
prm%b_sl = math_expand(prm%b_sl, N_sl)
prm%Delta_F = math_expand(prm%Delta_F, N_sl)
prm%CLambdaSlip = math_expand(prm%CLambdaSlip, N_sl)
prm%p = math_expand(prm%p, N_sl)
prm%q = math_expand(prm%q, N_sl)
prm%B = math_expand(prm%B, N_sl)
! sanity checks
if ( prm%D0 <= 0.0_pReal) extmsg = trim(extmsg)//' D0'
@ -265,39 +248,49 @@ module subroutine plastic_dislotwin_init
!--------------------------------------------------------------------------------------------------
! twin related parameters
prm%N_tw = config%getInts('ntwin', defaultVal=emptyIntArray)
prm%sum_N_tw = sum(prm%N_tw)
N_tw = config%getInts('ntwin', defaultVal=emptyIntArray)
prm%sum_N_tw = sum(N_tw)
if (prm%sum_N_tw > 0) then
prm%P_tw = lattice_SchmidMatrix_twin(prm%N_tw,config%getString('lattice_structure'),&
prm%P_tw = lattice_SchmidMatrix_twin(N_tw,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%h_tw_tw = lattice_interaction_TwinByTwin(prm%N_tw,&
prm%h_tw_tw = lattice_interaction_TwinByTwin(N_tw,&
config%getFloats('interaction_twintwin'), &
config%getString('lattice_structure'))
prm%b_tw = config%getFloats('twinburgers', requiredSize=size(prm%N_tw))
prm%t_tw = config%getFloats('twinsize', requiredSize=size(prm%N_tw))
prm%r = config%getFloats('r_twin', requiredSize=size(prm%N_tw))
prm%b_tw = config%getFloats('twinburgers', requiredSize=size(N_tw))
prm%t_tw = config%getFloats('twinsize', requiredSize=size(N_tw))
prm%r = config%getFloats('r_twin', requiredSize=size(N_tw))
prm%xc_twin = config%getFloat('xc_twin')
prm%L_tw = config%getFloat('l0_twin')
prm%i_tw = config%getFloat('cmfptwin')
prm%gamma_char= lattice_characteristicShear_Twin(prm%N_tw,config%getString('lattice_structure'),&
prm%gamma_char= lattice_characteristicShear_Twin(N_tw,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%C66_tw = lattice_C66_twin(prm%N_tw,prm%C66,config%getString('lattice_structure'),&
prm%C66_tw = lattice_C66_twin(N_tw,prm%C66,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
if (.not. prm%fccTwinTransNucleation) then
prm%dot_N_0_tw = config%getFloats('ndot0_twin')
prm%dot_N_0_tw = math_expand(prm%dot_N_0_tw,prm%N_tw)
prm%dot_N_0_tw = math_expand(prm%dot_N_0_tw,N_tw)
endif
! expand: family => system
prm%b_tw = math_expand(prm%b_tw,prm%N_tw)
prm%t_tw = math_expand(prm%t_tw,prm%N_tw)
prm%r = math_expand(prm%r,prm%N_tw)
prm%b_tw = math_expand(prm%b_tw,N_tw)
prm%t_tw = math_expand(prm%t_tw,N_tw)
prm%r = math_expand(prm%r,N_tw)
! sanity checks
if ( prm%xc_twin < 0.0_pReal) extmsg = trim(extmsg)//' xc_twin'
if ( prm%L_tw < 0.0_pReal) extmsg = trim(extmsg)//' L_tw'
if ( prm%i_tw < 0.0_pReal) extmsg = trim(extmsg)//' i_tw'
if (any(prm%b_tw < 0.0_pReal)) extmsg = trim(extmsg)//' b_tw'
if (any(prm%t_tw < 0.0_pReal)) extmsg = trim(extmsg)//' t_tw'
if (any(prm%r < 0.0_pReal)) extmsg = trim(extmsg)//' r'
if (.not. prm%fccTwinTransNucleation) then
if (any(prm%dot_N_0_tw < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tw'
endif
else
allocate(prm%gamma_char(0))
allocate(prm%t_tw (0))
@ -308,11 +301,11 @@ module subroutine plastic_dislotwin_init
!--------------------------------------------------------------------------------------------------
! transformation related parameters
prm%N_tr = config%getInts('ntrans', defaultVal=emptyIntArray)
prm%sum_N_tr = sum(prm%N_tr)
N_tr = config%getInts('ntrans', defaultVal=emptyIntArray)
prm%sum_N_tr = sum(N_tr)
if (prm%sum_N_tr > 0) then
prm%b_tr = config%getFloats('transburgers')
prm%b_tr = math_expand(prm%b_tr,prm%N_tr)
prm%b_tr = math_expand(prm%b_tr,N_tr)
prm%h = config%getFloat('transstackheight', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%i_tr = config%getFloat('cmfptrans', defaultVal=0.0_pReal) ! ToDo: How to handle that???
@ -320,30 +313,37 @@ module subroutine plastic_dislotwin_init
prm%xc_trans = config%getFloat('xc_trans', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%L_tr = config%getFloat('l0_trans')
prm%h_tr_tr = lattice_interaction_TransByTrans(prm%N_tr,&
config%getFloats('interaction_transtrans'), &
prm%h_tr_tr = lattice_interaction_TransByTrans(N_tr,config%getFloats('interaction_transtrans'), &
config%getString('lattice_structure'))
prm%C66_tr = lattice_C66_trans(prm%N_tr,prm%C66, &
config%getString('trans_lattice_structure'), &
prm%C66_tr = lattice_C66_trans(N_tr,prm%C66,config%getString('trans_lattice_structure'), &
0.0_pReal, &
config%getFloat('a_bcc', defaultVal=0.0_pReal), &
config%getFloat('a_fcc', defaultVal=0.0_pReal))
prm%P_tr = lattice_SchmidMatrix_trans(prm%N_tr, &
config%getString('trans_lattice_structure'), &
prm%P_tr = lattice_SchmidMatrix_trans(N_tr,config%getString('trans_lattice_structure'), &
0.0_pReal, &
config%getFloat('a_bcc', defaultVal=0.0_pReal), &
config%getFloat('a_fcc', defaultVal=0.0_pReal))
if (lattice_structure(p) /= lattice_FCC_ID) then
prm%dot_N_0_tr = config%getFloats('ndot0_trans')
prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,prm%N_tr)
prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,N_tr)
endif
prm%t_tr = config%getFloats('lamellarsize')
prm%t_tr = math_expand(prm%t_tr,prm%N_tr)
prm%t_tr = math_expand(prm%t_tr,N_tr)
prm%s = config%getFloats('s_trans',defaultVal=[0.0_pReal])
prm%s = math_expand(prm%s,prm%N_tr)
prm%s = math_expand(prm%s,N_tr)
! sanity checks
if ( prm%xc_trans < 0.0_pReal) extmsg = trim(extmsg)//' xc_trans'
if ( prm%L_tr < 0.0_pReal) extmsg = trim(extmsg)//' L_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%s < 0.0_pReal)) extmsg = trim(extmsg)//' s'
if (lattice_structure(p) /= lattice_FCC_ID) then
if (any(prm%dot_N_0_tr < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr'
endif
else
allocate(prm%t_tr (0))
allocate(prm%b_tr (0))
@ -351,24 +351,24 @@ module subroutine plastic_dislotwin_init
allocate(prm%h_tr_tr(0,0))
endif
if (sum(prm%N_tw) > 0 .or. prm%sum_N_tr > 0) then
if (sum(N_tw) > 0 .or. prm%sum_N_tr > 0) then
prm%SFE_0K = config%getFloat('sfe_0k')
prm%dSFE_dT = config%getFloat('dsfe_dt')
prm%V_cs = config%getFloat('vcrossslip')
endif
if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then
prm%h_sl_tw = lattice_interaction_SlipByTwin(prm%N_sl,prm%N_tw,&
prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,N_tw,&
config%getFloats('interaction_sliptwin'), &
config%getString('lattice_structure'))
if (prm%fccTwinTransNucleation .and. prm%sum_N_tw > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tw is [6,6]
if (prm%fccTwinTransNucleation .and. size(N_tw) /= 1) extmsg = trim(extmsg)//' interaction_sliptwin'
endif
if (prm%sum_N_sl > 0 .and. prm%sum_N_tr > 0) then
prm%h_sl_tr = lattice_interaction_SlipByTrans(prm%N_sl,prm%N_tr,&
prm%h_sl_tr = lattice_interaction_SlipByTrans(N_sl,N_tr,&
config%getFloats('interaction_sliptrans'), &
config%getString('lattice_structure'))
if (prm%fccTwinTransNucleation .and. prm%sum_N_tr > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tr is [6,6]
if (prm%fccTwinTransNucleation .and. size(N_tr) /= 1) extmsg = trim(extmsg)//' interaction_sliptrans'
endif
!--------------------------------------------------------------------------------------------------
@ -389,26 +389,9 @@ module subroutine plastic_dislotwin_init
prm%D = config%getFloat('grainsize')
if (config%keyExists('dipoleformationfactor')) call IO_error(1,ext_msg='use /nodipoleformation/')
prm%dipoleformation = .not. config%keyExists('/nodipoleformation/')
!if (Ndot0PerTwinFamily(f,p) < 0.0_pReal) &
! call IO_error(211,el=p,ext_msg='dot_N_0_tw ('//PLASTICITY_DISLOTWIN_LABEL//')')
if (any(prm%atomicVolume <= 0.0_pReal)) &
call IO_error(211,el=p,ext_msg='cAtomicVolume ('//PLASTICITY_DISLOTWIN_LABEL//')')
if (prm%sum_N_tw > 0) then
if (prm%aTol_rho < 0.0_pReal) &
call IO_error(211,el=p,ext_msg='aTol_rho ('//PLASTICITY_DISLOTWIN_label//')')
if (prm%aTol_f_tw < 0.0_pReal) &
call IO_error(211,el=p,ext_msg='aTol_f_tw ('//PLASTICITY_DISLOTWIN_label//')')
endif
if (prm%sum_N_tr > 0) then
if (prm%aTol_f_tr < 0.0_pReal) &
call IO_error(211,el=p,ext_msg='aTol_f_tr ('//PLASTICITY_DISLOTWIN_label//')')
endif
!--------------------------------------------------------------------------------------------------
! allocate state arrays
NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
@ -426,20 +409,21 @@ module subroutine plastic_dislotwin_init
stt%rho_mob=>plasticState(p)%state(startIndex:endIndex,:)
stt%rho_mob= spread(prm%rho_mob_0,2,NipcMyPhase)
dot%rho_mob=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = prm%aTol_rho
plasticState(p)%atol(startIndex:endIndex) = config%getFloat('atol_rho',defaultVal=1.0_pReal)
if (any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_rho'
startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl
stt%rho_dip=>plasticState(p)%state(startIndex:endIndex,:)
stt%rho_dip= spread(prm%rho_dip_0,2,NipcMyPhase)
dot%rho_dip=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = prm%aTol_rho
plasticState(p)%atol(startIndex:endIndex) = config%getFloat('atol_rho',defaultVal=1.0_pReal)
startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_sl
stt%gamma_sl=>plasticState(p)%state(startIndex:endIndex,:)
dot%gamma_sl=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = 1.0e6_pReal !ToDo: better make optional parameter
plasticState(p)%atol(startIndex:endIndex) = 1.0e6_pReal ! ARRG
! global alias
plasticState(p)%slipRate => plasticState(p)%dotState(startIndex:endIndex,:)
@ -447,13 +431,15 @@ module subroutine plastic_dislotwin_init
endIndex = endIndex + prm%sum_N_tw
stt%f_tw=>plasticState(p)%state(startIndex:endIndex,:)
dot%f_tw=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = prm%aTol_f_tw
plasticState(p)%atol(startIndex:endIndex) = config%getFloat('f_twin',defaultVal=1.0e-7_pReal)
if (any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' f_twin'
startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_tr
stt%f_tr=>plasticState(p)%state(startIndex:endIndex,:)
dot%f_tr=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = prm%aTol_f_tr
plasticState(p)%atol(startIndex:endIndex) = config%getFloat('f_trans',defaultVal=1.0e-6_pReal)
if (any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' f_trans'
allocate(dst%Lambda_sl (prm%sum_N_sl,NipcMyPhase),source=0.0_pReal)
allocate(dst%tau_pass (prm%sum_N_sl,NipcMyPhase),source=0.0_pReal)