!-------------------------------------------------------------------------------------------------- !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @brief material subroutine for conservative transport of vacancy concentration field !> @details to be done !-------------------------------------------------------------------------------------------------- module vacancyflux_cahnhilliard use prec, only: & pReal, & pInt, & p_vec implicit none private integer(pInt), dimension(:), allocatable, public, protected :: & vacancyflux_cahnhilliard_sizePostResults !< cumulative size of post results integer(pInt), dimension(:,:), allocatable, target, public :: & vacancyflux_cahnhilliard_sizePostResult !< size of each post result output character(len=64), dimension(:,:), allocatable, target, public :: & vacancyflux_cahnhilliard_output !< name of each post result output integer(pInt), dimension(:), allocatable, target, public :: & vacancyflux_cahnhilliard_Noutput !< number of outputs per instance of this damage real(pReal), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_flucAmplitude type(p_vec), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_thermalFluc real(pReal), parameter, private :: & kB = 1.3806488e-23_pReal !< Boltzmann constant in J/Kelvin enum, bind(c) enumerator :: undefined_ID, & vacancyConc_ID end enum integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: & vacancyflux_cahnhilliard_outputID !< ID of each post result output public :: & vacancyflux_cahnhilliard_init, & vacancyflux_cahnhilliard_getSourceAndItsTangent, & vacancyflux_cahnhilliard_getMobility33, & vacancyflux_cahnhilliard_getDiffusion33, & vacancyflux_cahnhilliard_getChemPotAndItsTangent, & vacancyflux_cahnhilliard_putVacancyConcAndItsRate, & vacancyflux_cahnhilliard_postResults private :: & vacancyflux_cahnhilliard_getFormationEnergy, & vacancyflux_cahnhilliard_getEntropicCoeff, & vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent contains !-------------------------------------------------------------------------------------------------- !> @brief module initialization !> @details reads in material parameters, allocates arrays, and does sanity checks !-------------------------------------------------------------------------------------------------- subroutine vacancyflux_cahnhilliard_init(fileUnit) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) use IO, only: & IO_read, & IO_lc, & IO_getTag, & IO_isBlank, & IO_stringPos, & IO_stringValue, & IO_floatValue, & IO_intValue, & IO_warning, & IO_error, & IO_timeStamp, & IO_EOF use material, only: & vacancyflux_type, & vacancyflux_typeInstance, & homogenization_Noutput, & VACANCYFLUX_cahnhilliard_label, & VACANCYFLUX_cahnhilliard_ID, & material_homog, & mappingHomogenization, & vacancyfluxState, & vacancyfluxMapping, & vacancyConc, & vacancyConcRate, & vacancyflux_initialCv, & material_partHomogenization, & material_partPhase implicit none integer(pInt), intent(in) :: fileUnit integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o,offset integer(pInt) :: sizeState integer(pInt) :: NofMyHomog character(len=65536) :: & tag = '', & line = '' write(6,'(/,a)') ' <<<+- vacancyflux_'//VACANCYFLUX_cahnhilliard_label//' init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" maxNinstance = int(count(vacancyflux_type == VACANCYFLUX_cahnhilliard_ID),pInt) if (maxNinstance == 0_pInt) return allocate(vacancyflux_cahnhilliard_sizePostResults(maxNinstance), source=0_pInt) allocate(vacancyflux_cahnhilliard_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt) allocate(vacancyflux_cahnhilliard_output (maxval(homogenization_Noutput),maxNinstance)) vacancyflux_cahnhilliard_output = '' allocate(vacancyflux_cahnhilliard_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID) allocate(vacancyflux_cahnhilliard_Noutput (maxNinstance), source=0_pInt) allocate(vacancyflux_cahnhilliard_flucAmplitude (maxNinstance)) allocate(vacancyflux_cahnhilliard_thermalFluc (maxNinstance)) rewind(fileUnit) section = 0_pInt do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to line = IO_read(fileUnit) enddo parsingHomog: do while (trim(line) /= IO_EOF) ! read through sections of homog part line = IO_read(fileUnit) if (IO_isBlank(line)) cycle ! skip empty lines if (IO_getTag(line,'<','>') /= '') then ! stop at next part line = IO_read(fileUnit, .true.) ! reset IO_read exit endif if (IO_getTag(line,'[',']') /= '') then ! next homog section section = section + 1_pInt ! advance homog section counter cycle ! skip to next line endif if (section > 0_pInt ) then; if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran instance = vacancyflux_typeInstance(section) ! which instance of my vacancyflux is present homog chunkPos = IO_stringPos(line) tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key select case(tag) case ('(output)') select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt))) case ('vacancyconc') vacancyflux_cahnhilliard_Noutput(instance) = vacancyflux_cahnhilliard_Noutput(instance) + 1_pInt vacancyflux_cahnhilliard_outputID(vacancyflux_cahnhilliard_Noutput(instance),instance) = vacancyConc_ID vacancyflux_cahnhilliard_output(vacancyflux_cahnhilliard_Noutput(instance),instance) = & IO_lc(IO_stringValue(line,chunkPos,2_pInt)) end select case ('vacancyflux_flucamplitude') vacancyflux_cahnhilliard_flucAmplitude(instance) = IO_floatValue(line,chunkPos,2_pInt) end select endif; endif enddo parsingHomog initializeInstances: do section = 1_pInt, size(vacancyflux_type) if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then NofMyHomog=count(material_homog==section) instance = vacancyflux_typeInstance(section) !-------------------------------------------------------------------------------------------------- ! Determine size of postResults array outputsLoop: do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance) select case(vacancyflux_cahnhilliard_outputID(o,instance)) case(vacancyConc_ID) mySize = 1_pInt end select if (mySize > 0_pInt) then ! any meaningful output found vacancyflux_cahnhilliard_sizePostResult(o,instance) = mySize vacancyflux_cahnhilliard_sizePostResults(instance) = vacancyflux_cahnhilliard_sizePostResults(instance) + mySize endif enddo outputsLoop ! allocate state arrays sizeState = 0_pInt vacancyfluxState(section)%sizeState = sizeState vacancyfluxState(section)%sizePostResults = vacancyflux_cahnhilliard_sizePostResults(instance) allocate(vacancyfluxState(section)%state0 (sizeState,NofMyHomog)) allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog)) allocate(vacancyfluxState(section)%state (sizeState,NofMyHomog)) allocate(vacancyflux_cahnhilliard_thermalFluc(instance)%p(NofMyHomog)) do offset = 1_pInt, NofMyHomog call random_number(vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset)) vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset) = & 1.0_pReal - & vacancyflux_cahnhilliard_flucAmplitude(instance)* & (vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset) - 0.5_pReal) enddo nullify(vacancyfluxMapping(section)%p) vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:) deallocate(vacancyConc (section)%p) allocate (vacancyConc (section)%p(NofMyHomog), source=vacancyflux_initialCv(section)) deallocate(vacancyConcRate(section)%p) allocate (vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal) endif enddo initializeInstances end subroutine vacancyflux_cahnhilliard_init !-------------------------------------------------------------------------------------------------- !> @brief calculates homogenized vacancy driving forces !-------------------------------------------------------------------------------------------------- subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el) use material, only: & homogenization_Ngrains, & mappingHomogenization, & phaseAt, & phase_source, & phase_Nsources, & SOURCE_vacancy_phenoplasticity_ID, & SOURCE_vacancy_irradiation_ID, & SOURCE_vacancy_thermalfluc_ID use source_vacancy_phenoplasticity, only: & source_vacancy_phenoplasticity_getRateAndItsTangent use source_vacancy_irradiation, only: & source_vacancy_irradiation_getRateAndItsTangent use source_vacancy_thermalfluc, only: & source_vacancy_thermalfluc_getRateAndItsTangent implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number real(pReal), intent(in) :: & Cv integer(pInt) :: & phase, & grain, & source real(pReal) :: & CvDot, dCvDot_dCv, localCvDot, dLocalCvDot_dCv CvDot = 0.0_pReal dCvDot_dCv = 0.0_pReal do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el)) phase = phaseAt(grain,ip,el) do source = 1_pInt, phase_Nsources(phase) select case(phase_source(source,phase)) case (SOURCE_vacancy_phenoplasticity_ID) call source_vacancy_phenoplasticity_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el) case (SOURCE_vacancy_irradiation_ID) call source_vacancy_irradiation_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el) case (SOURCE_vacancy_thermalfluc_ID) call source_vacancy_thermalfluc_getRateAndItsTangent(localCvDot, dLocalCvDot_dCv, grain, ip, el) end select CvDot = CvDot + localCvDot dCvDot_dCv = dCvDot_dCv + dLocalCvDot_dCv enddo enddo CvDot = CvDot/real(homogenization_Ngrains(mappingHomogenization(2,ip,el)),pReal) dCvDot_dCv = dCvDot_dCv/real(homogenization_Ngrains(mappingHomogenization(2,ip,el)),pReal) end subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent !-------------------------------------------------------------------------------------------------- !> @brief returns homogenized vacancy mobility tensor in reference configuration !-------------------------------------------------------------------------------------------------- function vacancyflux_cahnhilliard_getMobility33(ip,el) use lattice, only: & lattice_vacancyfluxMobility33 use material, only: & homogenization_Ngrains, & material_phase use mesh, only: & mesh_element use crystallite, only: & crystallite_push33ToRef implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number real(pReal), dimension(3,3) :: & vacancyflux_cahnhilliard_getMobility33 integer(pInt) :: & grain vacancyflux_cahnhilliard_getMobility33 = 0.0_pReal do grain = 1, homogenization_Ngrains(mesh_element(3,el)) vacancyflux_cahnhilliard_getMobility33 = vacancyflux_cahnhilliard_getMobility33 + & crystallite_push33ToRef(grain,ip,el,lattice_vacancyfluxMobility33(:,:,material_phase(grain,ip,el))) enddo vacancyflux_cahnhilliard_getMobility33 = & vacancyflux_cahnhilliard_getMobility33/real(homogenization_Ngrains(mesh_element(3,el)),pReal) end function vacancyflux_cahnhilliard_getMobility33 !-------------------------------------------------------------------------------------------------- !> @brief returns homogenized vacancy diffusion tensor in reference configuration !-------------------------------------------------------------------------------------------------- function vacancyflux_cahnhilliard_getDiffusion33(ip,el) use lattice, only: & lattice_vacancyfluxDiffusion33 use material, only: & homogenization_Ngrains, & material_phase use mesh, only: & mesh_element use crystallite, only: & crystallite_push33ToRef implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number real(pReal), dimension(3,3) :: & vacancyflux_cahnhilliard_getDiffusion33 integer(pInt) :: & grain vacancyflux_cahnhilliard_getDiffusion33 = 0.0_pReal do grain = 1, homogenization_Ngrains(mesh_element(3,el)) vacancyflux_cahnhilliard_getDiffusion33 = vacancyflux_cahnhilliard_getDiffusion33 + & crystallite_push33ToRef(grain,ip,el,lattice_vacancyfluxDiffusion33(:,:,material_phase(grain,ip,el))) enddo vacancyflux_cahnhilliard_getDiffusion33 = & vacancyflux_cahnhilliard_getDiffusion33/real(homogenization_Ngrains(mesh_element(3,el)),pReal) end function vacancyflux_cahnhilliard_getDiffusion33 !-------------------------------------------------------------------------------------------------- !> @brief returns homogenized vacancy formation energy !-------------------------------------------------------------------------------------------------- real(pReal) function vacancyflux_cahnhilliard_getFormationEnergy(ip,el) use lattice, only: & lattice_vacancyFormationEnergy, & lattice_vacancyVol, & lattice_vacancySurfaceEnergy use material, only: & homogenization_Ngrains, & material_phase use mesh, only: & mesh_element implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number integer(pInt) :: & grain vacancyflux_cahnhilliard_getFormationEnergy = 0.0_pReal do grain = 1, homogenization_Ngrains(mesh_element(3,el)) vacancyflux_cahnhilliard_getFormationEnergy = vacancyflux_cahnhilliard_getFormationEnergy + & lattice_vacancyFormationEnergy(material_phase(grain,ip,el))/ & lattice_vacancyVol(material_phase(grain,ip,el))/ & lattice_vacancySurfaceEnergy(material_phase(grain,ip,el)) enddo vacancyflux_cahnhilliard_getFormationEnergy = & vacancyflux_cahnhilliard_getFormationEnergy/real(homogenization_Ngrains(mesh_element(3,el)),pReal) end function vacancyflux_cahnhilliard_getFormationEnergy !-------------------------------------------------------------------------------------------------- !> @brief returns homogenized vacancy entropy coefficient !-------------------------------------------------------------------------------------------------- real(pReal) function vacancyflux_cahnhilliard_getEntropicCoeff(ip,el) use lattice, only: & lattice_vacancyVol, & lattice_vacancySurfaceEnergy use material, only: & homogenization_Ngrains, & material_homog, & material_phase, & temperature, & thermalMapping implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number integer(pInt) :: & grain vacancyflux_cahnhilliard_getEntropicCoeff = 0.0_pReal do grain = 1, homogenization_Ngrains(material_homog(ip,el)) vacancyflux_cahnhilliard_getEntropicCoeff = vacancyflux_cahnhilliard_getEntropicCoeff + & kB/ & lattice_vacancyVol(material_phase(grain,ip,el))/ & lattice_vacancySurfaceEnergy(material_phase(grain,ip,el)) enddo vacancyflux_cahnhilliard_getEntropicCoeff = & vacancyflux_cahnhilliard_getEntropicCoeff* & temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el))/ & real(homogenization_Ngrains(material_homog(ip,el)),pReal) end function vacancyflux_cahnhilliard_getEntropicCoeff !-------------------------------------------------------------------------------------------------- !> @brief returns homogenized kinematic contribution to chemical potential !-------------------------------------------------------------------------------------------------- subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el) use lattice, only: & lattice_vacancySurfaceEnergy use material, only: & homogenization_Ngrains, & material_homog, & phase_kinematics, & phase_Nkinematics, & material_phase, & KINEMATICS_vacancy_strain_ID use crystallite, only: & crystallite_Tstar_v, & crystallite_Fi0, & crystallite_Fi use kinematics_vacancy_strain, only: & kinematics_vacancy_strain_ChemPotAndItsTangent implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number real(pReal), intent(in) :: & Cv real(pReal), intent(out) :: & KPot, dKPot_dCv real(pReal) :: & my_KPot, my_dKPot_dCv integer(pInt) :: & grain, kinematics KPot = 0.0_pReal dKPot_dCv = 0.0_pReal do grain = 1_pInt,homogenization_Ngrains(material_homog(ip,el)) do kinematics = 1_pInt, phase_Nkinematics(material_phase(grain,ip,el)) select case (phase_kinematics(kinematics,material_phase(grain,ip,el))) case (KINEMATICS_vacancy_strain_ID) call kinematics_vacancy_strain_ChemPotAndItsTangent(my_KPot, my_dKPot_dCv, & crystallite_Tstar_v(1:6,grain,ip,el), & crystallite_Fi0(1:3,1:3,grain,ip,el), & crystallite_Fi (1:3,1:3,grain,ip,el), & grain,ip, el) case default my_KPot = 0.0_pReal my_dKPot_dCv = 0.0_pReal end select KPot = KPot + my_KPot/lattice_vacancySurfaceEnergy(material_phase(grain,ip,el)) dKPot_dCv = dKPot_dCv + my_dKPot_dCv/lattice_vacancySurfaceEnergy(material_phase(grain,ip,el)) enddo enddo KPot = KPot/real(homogenization_Ngrains(material_homog(ip,el)),pReal) dKPot_dCv = dKPot_dCv/real(homogenization_Ngrains(material_homog(ip,el)),pReal) end subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent !-------------------------------------------------------------------------------------------------- !> @brief returns homogenized chemical potential and its tangent !-------------------------------------------------------------------------------------------------- subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCv,Cv,ip,el) use numerics, only: & vacancyBoundPenalty, & vacancyPolyOrder use material, only: & mappingHomogenization, & vacancyflux_typeInstance, & porosity, & porosityMapping implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number real(pReal), intent(in) :: & Cv real(pReal), intent(out) :: & ChemPot, & dChemPot_dCv real(pReal) :: & VoidPhaseFrac, kBT, KPot, dKPot_dCv integer(pInt) :: & homog, o homog = mappingHomogenization(2,ip,el) VoidPhaseFrac = porosity(homog)%p(porosityMapping(homog)%p(ip,el)) kBT = vacancyflux_cahnhilliard_getEntropicCoeff(ip,el) ChemPot = vacancyflux_cahnhilliard_getFormationEnergy(ip,el) dChemPot_dCv = 0.0_pReal do o = 1_pInt, vacancyPolyOrder ChemPot = ChemPot + kBT*((2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ & real(2_pInt*o-1_pInt,pReal) dChemPot_dCv = dChemPot_dCv + 2.0_pReal*kBT*(2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-2_pInt,pReal) enddo ChemPot = VoidPhaseFrac*VoidPhaseFrac*ChemPot & - 2.0_pReal*(1.0_pReal - Cv)*(1.0_pReal - VoidPhaseFrac)*(1.0_pReal - VoidPhaseFrac) dChemPot_dCv = VoidPhaseFrac*VoidPhaseFrac*dChemPot_dCv & + 2.0_pReal*(1.0_pReal - VoidPhaseFrac)*(1.0_pReal - VoidPhaseFrac) call vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el) ChemPot = ChemPot + KPot dChemPot_dCv = dChemPot_dCv + dKPot_dCv if (Cv < 0.0_pReal) then ChemPot = ChemPot - 3.0_pReal*vacancyBoundPenalty*Cv*Cv dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*Cv elseif (Cv > 1.0_pReal) then ChemPot = ChemPot + 3.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv)*(1.0_pReal - Cv) dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv) endif ChemPot = ChemPot* & vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el)) dChemPot_dCv = dChemPot_dCv* & vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el)) end subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent !-------------------------------------------------------------------------------------------------- !> @brief updated vacancy concentration and its rate with solution from transport PDE !-------------------------------------------------------------------------------------------------- subroutine vacancyflux_cahnhilliard_putVacancyConcAndItsRate(Cv,Cvdot,ip,el) use material, only: & mappingHomogenization, & vacancyConc, & vacancyConcRate, & vacancyfluxMapping implicit none integer(pInt), intent(in) :: & ip, & !< integration point number el !< element number real(pReal), intent(in) :: & Cv, & Cvdot integer(pInt) :: & homog, & offset homog = mappingHomogenization(2,ip,el) offset = vacancyfluxMapping(homog)%p(ip,el) vacancyConc (homog)%p(offset) = Cv vacancyConcRate(homog)%p(offset) = Cvdot end subroutine vacancyflux_cahnhilliard_putVacancyConcAndItsRate !-------------------------------------------------------------------------------------------------- !> @brief return array of vacancy transport results !-------------------------------------------------------------------------------------------------- function vacancyflux_cahnhilliard_postResults(ip,el) use material, only: & mappingHomogenization, & vacancyflux_typeInstance, & vacancyConc, & vacancyfluxMapping implicit none integer(pInt), intent(in) :: & ip, & !< integration point el !< element real(pReal), dimension(vacancyflux_cahnhilliard_sizePostResults(vacancyflux_typeInstance(mappingHomogenization(2,ip,el)))) :: & vacancyflux_cahnhilliard_postResults integer(pInt) :: & instance, homog, offset, o, c homog = mappingHomogenization(2,ip,el) offset = vacancyfluxMapping(homog)%p(ip,el) instance = vacancyflux_typeInstance(homog) c = 0_pInt vacancyflux_cahnhilliard_postResults = 0.0_pReal do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance) select case(vacancyflux_cahnhilliard_outputID(o,instance)) case (vacancyConc_ID) vacancyflux_cahnhilliard_postResults(c+1_pInt) = vacancyConc(homog)%p(offset) c = c + 1 end select enddo end function vacancyflux_cahnhilliard_postResults end module vacancyflux_cahnhilliard