!-------------------------------------------------------------------------------------------------- ! $Id$ !-------------------------------------------------------------------------------------------------- !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @brief material subroutine for plastically generated vacancy concentrations !> @details to be done !-------------------------------------------------------------------------------------------------- module vacancy_generation use prec, only: & pReal, & pInt implicit none private integer(pInt), dimension(:), allocatable, public, protected :: & vacancy_generation_sizePostResults !< cumulative size of post results integer(pInt), dimension(:,:), allocatable, target, public :: & vacancy_generation_sizePostResult !< size of each post result output character(len=64), dimension(:,:), allocatable, target, public :: & vacancy_generation_output !< name of each post result output integer(pInt), dimension(:), allocatable, target, public :: & vacancy_generation_Noutput !< number of outputs per instance of this damage real(pReal), dimension(:), allocatable, public :: & vacancy_generation_aTol, & vacancy_generation_freq, & vacancy_generation_formationEnergy, & vacancy_generation_migrationEnergy, & vacancy_generation_diffusionCoeff0, & !< the temperature-independent diffusion coefficient D_0 vacancy_generation_atomicVol, & vacancy_generation_surfaceEnergy, & vacancy_generation_plasticityCoeff real(pReal), parameter, private :: & kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin enum, bind(c) enumerator :: undefined_ID, & vacancy_concentration_ID end enum integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: & vacancy_generation_outputID !< ID of each post result output public :: & vacancy_generation_init, & vacancy_generation_stateInit, & vacancy_generation_aTolState, & vacancy_generation_dotState, & vacancy_generation_getLocalConcentration, & vacancy_generation_putLocalConcentration, & vacancy_generation_getConcentration, & vacancy_generation_getVacancyDiffusion33, & vacancy_generation_getVacancyMobility33, & vacancy_generation_postResults contains !-------------------------------------------------------------------------------------------------- !> @brief module initialization !> @details reads in material parameters, allocates arrays, and does sanity checks !-------------------------------------------------------------------------------------------------- subroutine vacancy_generation_init(fileUnit) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) use debug, only: & debug_level,& debug_constitutive,& debug_levelBasic use mesh, only: & mesh_maxNips, & mesh_NcpElems 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: & homogenization_maxNgrains, & phase_vacancy, & phase_vacancyInstance, & phase_Noutput, & LOCAL_VACANCY_GENERATION_label, & LOCAL_VACANCY_generation_ID, & material_phase, & vacancyState, & MATERIAL_partPhase use numerics,only: & worldrank, & numerics_integrator implicit none integer(pInt), intent(in) :: fileUnit integer(pInt), parameter :: MAXNCHUNKS = 7_pInt integer(pInt), dimension(1+2*MAXNCHUNKS) :: positions integer(pInt) :: maxNinstance,mySize=0_pInt,phase,instance,o integer(pInt) :: sizeState, sizeDotState integer(pInt) :: NofMyPhase character(len=65536) :: & tag = '', & line = '' mainProcess: if (worldrank == 0) then write(6,'(/,a)') ' <<<+- vacancy_'//LOCAL_VACANCY_GENERATION_label//' init -+>>>' write(6,'(a)') ' $Id$' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" endif mainProcess maxNinstance = int(count(phase_vacancy == LOCAL_VACANCY_generation_ID),pInt) if (maxNinstance == 0_pInt) return if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) & write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance allocate(vacancy_generation_sizePostResults(maxNinstance), source=0_pInt) allocate(vacancy_generation_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt) allocate(vacancy_generation_output(maxval(phase_Noutput),maxNinstance)) vacancy_generation_output = '' allocate(vacancy_generation_outputID(maxval(phase_Noutput),maxNinstance), source=undefined_ID) allocate(vacancy_generation_Noutput(maxNinstance), source=0_pInt) allocate(vacancy_generation_aTol(maxNinstance), source=0.0_pReal) allocate(vacancy_generation_freq(maxNinstance), source=0.0_pReal) allocate(vacancy_generation_formationEnergy(maxNinstance), source=0.0_pReal) allocate(vacancy_generation_migrationEnergy(maxNinstance), source=0.0_pReal) allocate(vacancy_generation_atomicVol(maxNinstance), source=0.0_pReal) allocate(vacancy_generation_surfaceEnergy(maxNinstance), source=0.0_pReal) allocate(vacancy_generation_plasticityCoeff(maxNinstance), source=0.0_pReal) rewind(fileUnit) phase = 0_pInt do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase) ! wind forward to line = IO_read(fileUnit) enddo parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase 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 phase section phase = phase + 1_pInt ! advance phase section counter cycle ! skip to next line endif if (phase > 0_pInt ) then; if (phase_vacancy(phase) == LOCAL_VACANCY_generation_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran instance = phase_vacancyInstance(phase) ! which instance of my vacancy is present phase positions = IO_stringPos(line,MAXNCHUNKS) tag = IO_lc(IO_stringValue(line,positions,1_pInt)) ! extract key select case(tag) case ('(output)') select case(IO_lc(IO_stringValue(line,positions,2_pInt))) case ('vacancy_concentration') vacancy_generation_Noutput(instance) = vacancy_generation_Noutput(instance) + 1_pInt vacancy_generation_outputID(vacancy_generation_Noutput(instance),instance) = vacancy_concentration_ID vacancy_generation_output(vacancy_generation_Noutput(instance),instance) = & IO_lc(IO_stringValue(line,positions,2_pInt)) end select case ('atolvacancygeneration') vacancy_generation_aTol(instance) = IO_floatValue(line,positions,2_pInt) case ('debyefrequency') vacancy_generation_freq(instance) = IO_floatValue(line,positions,2_pInt) case ('vacancyformationenergy') vacancy_generation_formationEnergy(instance) = IO_floatValue(line,positions,2_pInt) case ('vacancymigrationenergy') vacancy_generation_migrationEnergy(instance) = IO_floatValue(line,positions,2_pInt) case ('vacancydiffusioncoeff0') vacancy_generation_diffusionCoeff0(instance) = IO_floatValue(line,positions,2_pInt) case ('atomicvolume') vacancy_generation_atomicVol(instance) = IO_floatValue(line,positions,2_pInt) case ('surfaceenergy') vacancy_generation_surfaceEnergy(instance) = IO_floatValue(line,positions,2_pInt) case ('vacancyplasticitycoeff') vacancy_generation_plasticityCoeff(instance) = IO_floatValue(line,positions,2_pInt) end select endif; endif enddo parsingFile initializeInstances: do phase = 1_pInt, size(phase_vacancy) if (phase_vacancy(phase) == LOCAL_VACANCY_generation_ID) then NofMyPhase=count(material_phase==phase) instance = phase_vacancyInstance(phase) !-------------------------------------------------------------------------------------------------- ! Determine size of postResults array outputsLoop: do o = 1_pInt,vacancy_generation_Noutput(instance) select case(vacancy_generation_outputID(o,instance)) case(vacancy_concentration_ID) mySize = 1_pInt end select if (mySize > 0_pInt) then ! any meaningful output found vacancy_generation_sizePostResult(o,instance) = mySize vacancy_generation_sizePostResults(instance) = vacancy_generation_sizePostResults(instance) + mySize endif enddo outputsLoop ! Determine size of state array sizeDotState = 1_pInt sizeState = 1_pInt vacancyState(phase)%sizeState = sizeState vacancyState(phase)%sizeDotState = sizeDotState vacancyState(phase)%sizePostResults = vacancy_generation_sizePostResults(instance) allocate(vacancyState(phase)%aTolState (sizeState), source=0.0_pReal) allocate(vacancyState(phase)%state0 (sizeState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%partionedState0 (sizeState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%subState0 (sizeState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%state (sizeState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%state_backup (sizeState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%dotState (sizeDotState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%deltaState (sizeDotState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%dotState_backup (sizeDotState,NofMyPhase), source=0.0_pReal) if (any(numerics_integrator == 1_pInt)) then allocate(vacancyState(phase)%previousDotState (sizeDotState,NofMyPhase), source=0.0_pReal) allocate(vacancyState(phase)%previousDotState2 (sizeDotState,NofMyPhase), source=0.0_pReal) endif if (any(numerics_integrator == 4_pInt)) & allocate(vacancyState(phase)%RK4dotState (sizeDotState,NofMyPhase), source=0.0_pReal) if (any(numerics_integrator == 5_pInt)) & allocate(vacancyState(phase)%RKCK45dotState (6,sizeDotState,NofMyPhase),source=0.0_pReal) call vacancy_generation_stateInit(phase) call vacancy_generation_aTolState(phase,instance) endif enddo initializeInstances end subroutine vacancy_generation_init !-------------------------------------------------------------------------------------------------- !> @brief sets the relevant NEW state values for a given instance of this vacancy model !-------------------------------------------------------------------------------------------------- subroutine vacancy_generation_stateInit(phase) use material, only: & vacancyState use lattice, only: & lattice_equilibriumVacancyConcentration implicit none integer(pInt), intent(in) :: phase !< number specifying the phase of the vacancy real(pReal), dimension(vacancyState(phase)%sizeState) :: tempState tempState = lattice_equilibriumVacancyConcentration(phase) vacancyState(phase)%state = spread(tempState,2,size(vacancyState(phase)%state(1,:))) vacancyState(phase)%state0 = vacancyState(phase)%state vacancyState(phase)%partionedState0 = vacancyState(phase)%state end subroutine vacancy_generation_stateInit !-------------------------------------------------------------------------------------------------- !> @brief sets the relevant state values for a given instance of this vacancy model !-------------------------------------------------------------------------------------------------- subroutine vacancy_generation_aTolState(phase,instance) use material, only: & vacancyState implicit none integer(pInt), intent(in) :: & phase, & instance ! number specifying the current instance of the vacancy real(pReal), dimension(vacancyState(phase)%sizeState) :: tempTol tempTol = vacancy_generation_aTol(instance) vacancyState(phase)%aTolState = tempTol end subroutine vacancy_generation_aTolState !-------------------------------------------------------------------------------------------------- !> @brief calculates derived quantities from state !-------------------------------------------------------------------------------------------------- subroutine vacancy_generation_dotState(nSlip, accumulatedSlip, Tstar_v, Temperature, ipc, ip, el) use material, only: & mappingConstitutive, & phase_vacancyInstance, & vacancyState use math, only: & math_Mandel6to33, & math_trace33 implicit none integer(pInt), intent(in) :: & nSlip, & ipc, & !< component-ID of integration point ip, & !< integration point el !< element real(pReal), dimension(nSlip), intent(in) :: & accumulatedSlip real(pReal), intent(in), dimension(6) :: & Tstar_v !< 2nd Piola Kirchhoff stress tensor (Mandel) real(pReal), intent(in) :: & Temperature !< 2nd Piola Kirchhoff stress tensor (Mandel) real(pReal) :: & pressure, & energyBarrier integer(pInt) :: & instance, phase, constituent phase = mappingConstitutive(2,ipc,ip,el) constituent = mappingConstitutive(1,ipc,ip,el) instance = phase_vacancyInstance(phase) pressure = math_trace33(math_Mandel6to33(Tstar_v)) energyBarrier = vacancy_generation_formationEnergy(instance) - & pressure*vacancy_generation_atomicVol(instance) - & sum(accumulatedSlip)*vacancy_generation_plasticityCoeff(instance) vacancyState(phase)%dotState(1,constituent) = & vacancy_generation_freq(instance)* & exp(-energyBarrier/(kB*Temperature)) end subroutine vacancy_generation_dotState !-------------------------------------------------------------------------------------------------- !> @brief returns vacancy concentration based on state layout !-------------------------------------------------------------------------------------------------- function vacancy_generation_getLocalConcentration(ipc, ip, el) use material, only: & mappingConstitutive, & vacancyState implicit none integer(pInt), intent(in) :: & ipc, & !< grain number ip, & !< integration point number el !< element number real(pReal) :: vacancy_generation_getLocalConcentration vacancy_generation_getLocalConcentration = & vacancyState(mappingConstitutive(2,ipc,ip,el))%state(1,mappingConstitutive(1,ipc,ip,el)) end function vacancy_generation_getLocalConcentration !-------------------------------------------------------------------------------------------------- !> @brief returns temperature based on local damage model state layout !-------------------------------------------------------------------------------------------------- subroutine vacancy_generation_putLocalConcentration(ipc, ip, el, localVacancyConcentration) use material, only: & mappingConstitutive, & vacancyState implicit none integer(pInt), intent(in) :: & ipc, & !< grain number ip, & !< integration point number el !< element number real(pReal), intent(in) :: & localVacancyConcentration vacancyState(mappingConstitutive(2,ipc,ip,el))%state(1,mappingConstitutive(1,ipc,ip,el))= & localVacancyConcentration end subroutine vacancy_generation_putLocalConcentration !-------------------------------------------------------------------------------------------------- !> @brief returns vacancy concentration based on state layout !-------------------------------------------------------------------------------------------------- function vacancy_generation_getConcentration(ipc, ip, el) use material, only: & mappingHomogenization, & material_phase, & fieldVacancy, & field_vacancy_type, & FIELD_VACANCY_local_ID, & FIELD_VACANCY_nonlocal_ID, & material_homog implicit none integer(pInt), intent(in) :: & ipc, & !< grain number ip, & !< integration point number el !< element number real(pReal) :: vacancy_generation_getConcentration select case(field_vacancy_type(material_homog(ip,el))) case (FIELD_VACANCY_local_ID) vacancy_generation_getConcentration = vacancy_generation_getLocalConcentration(ipc, ip, el) case (FIELD_VACANCY_nonlocal_ID) vacancy_generation_getConcentration = fieldVacancy(material_homog(ip,el))% & field(1,mappingHomogenization(1,ip,el)) ! Taylor type end select end function vacancy_generation_getConcentration !-------------------------------------------------------------------------------------------------- !> @brief returns generation vacancy diffusion tensor !-------------------------------------------------------------------------------------------------- function vacancy_generation_getVacancyDiffusion33(ipc,ip,el) use lattice, only: & lattice_VacancyDiffusion33 use material, only: & mappingConstitutive implicit none integer(pInt), intent(in) :: & ipc, & !< grain number ip, & !< integration point number el !< element number real(pReal), dimension(3,3) :: & vacancy_generation_getVacancyDiffusion33 vacancy_generation_getVacancyDiffusion33 = & lattice_VacancyDiffusion33(1:3,1:3,mappingConstitutive(2,ipc,ip,el)) end function vacancy_generation_getVacancyDiffusion33 !-------------------------------------------------------------------------------------------------- !> @brief returns generation vacancy mobility tensor !-------------------------------------------------------------------------------------------------- function vacancy_generation_getVacancyMobility33(nSlip,accumulatedSlip,temperature,ipc,ip,el) use material, only: & mappingConstitutive, & phase_vacancyInstance implicit none integer(pInt), intent(in) :: & nSlip, & ipc, & !< grain number ip, & !< integration point number el !< element number real(pReal), dimension(3,3) :: & vacancy_generation_getVacancyMobility33 real(pReal), dimension(nSlip) :: & accumulatedSlip real(pReal) :: & temperature integer(pInt) :: & phase, constituent, instance phase = mappingConstitutive(2,ipc,ip,el) constituent = mappingConstitutive(1,ipc,ip,el) instance = phase_vacancyInstance(phase) vacancy_generation_getVacancyMobility33 = & vacancy_generation_surfaceEnergy(instance)* & vacancy_generation_diffusionCoeff0(instance)* & exp(-vacancy_generation_migrationEnergy(instance)/(kB*temperature))/ & (kB*temperature) end function vacancy_generation_getVacancyMobility33 !-------------------------------------------------------------------------------------------------- !> @brief return array of constitutive results !-------------------------------------------------------------------------------------------------- function vacancy_generation_postResults(ipc,ip,el) use material, only: & mappingConstitutive, & phase_vacancyInstance, & vacancyState implicit none integer(pInt), intent(in) :: & ipc, & !< component-ID of integration point ip, & !< integration point el !< element real(pReal), dimension(vacancy_generation_sizePostResults(phase_vacancyInstance(mappingConstitutive(2,ipc,ip,el)))) :: & vacancy_generation_postResults integer(pInt) :: & instance, phase, constituent, o, c phase = mappingConstitutive(2,ipc,ip,el) constituent = mappingConstitutive(1,ipc,ip,el) instance = phase_vacancyInstance(phase) c = 0_pInt vacancy_generation_postResults = 0.0_pReal do o = 1_pInt,vacancy_generation_Noutput(instance) select case(vacancy_generation_outputID(o,instance)) case (vacancy_concentration_ID) vacancy_generation_postResults(c+1_pInt) = vacancyState(phase)%state(1,constituent) c = c + 1 end select enddo end function vacancy_generation_postResults end module vacancy_generation