535 lines
25 KiB
Fortran
535 lines
25 KiB
Fortran
!--------------------------------------------------------------------------------------------------
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! $Id$
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!--------------------------------------------------------------------------------------------------
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief material subroutine for plastically generated vacancy concentrations
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!> @details to be done
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!--------------------------------------------------------------------------------------------------
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module vacancy_generation
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use prec, only: &
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pReal, &
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pInt
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implicit none
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private
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integer(pInt), dimension(:), allocatable, public, protected :: &
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vacancy_generation_sizePostResults !< cumulative size of post results
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integer(pInt), dimension(:,:), allocatable, target, public :: &
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vacancy_generation_sizePostResult !< size of each post result output
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character(len=64), dimension(:,:), allocatable, target, public :: &
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vacancy_generation_output !< name of each post result output
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integer(pInt), dimension(:), allocatable, target, public :: &
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vacancy_generation_Noutput !< number of outputs per instance of this damage
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real(pReal), dimension(:), allocatable, private :: &
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vacancy_generation_aTol, &
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vacancy_generation_freq, &
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vacancy_generation_formationEnergy, &
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vacancy_generation_specificFormationEnergy, &
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vacancy_generation_migrationEnergy, &
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vacancy_generation_diffusionCoeff0, & !< the temperature-independent diffusion coefficient D_0
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vacancy_generation_atomicVol, &
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vacancy_generation_surfaceEnergy, &
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vacancy_generation_plasticityCoeff, &
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vacancy_generation_kBCoeff
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real(pReal), parameter, private :: &
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kB = 1.3806488e-23_pReal !< Boltzmann constant in J/Kelvin
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enum, bind(c)
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enumerator :: undefined_ID, &
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vacancy_concentration_ID
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end enum
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integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
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vacancy_generation_outputID !< ID of each post result output
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public :: &
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vacancy_generation_init, &
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vacancy_generation_stateInit, &
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vacancy_generation_aTolState, &
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vacancy_generation_microstructure, &
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vacancy_generation_getLocalConcentration, &
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vacancy_generation_putLocalConcentration, &
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vacancy_generation_getConcentration, &
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vacancy_generation_getVacancyDiffusion33, &
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vacancy_generation_getVacancyMobility33, &
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vacancy_generation_getVacancyEnergy, &
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vacancy_generation_postResults
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief module initialization
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!> @details reads in material parameters, allocates arrays, and does sanity checks
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!--------------------------------------------------------------------------------------------------
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subroutine vacancy_generation_init(fileUnit)
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
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use debug, only: &
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debug_level,&
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debug_constitutive,&
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debug_levelBasic
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use mesh, only: &
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mesh_maxNips, &
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mesh_NcpElems
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use IO, only: &
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IO_read, &
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IO_lc, &
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IO_getTag, &
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IO_isBlank, &
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IO_stringPos, &
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IO_stringValue, &
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IO_floatValue, &
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IO_intValue, &
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IO_warning, &
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IO_error, &
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IO_timeStamp, &
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IO_EOF
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use material, only: &
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homogenization_maxNgrains, &
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phase_vacancy, &
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phase_vacancyInstance, &
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phase_Noutput, &
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LOCAL_VACANCY_GENERATION_label, &
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LOCAL_VACANCY_generation_ID, &
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material_phase, &
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vacancyState, &
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MATERIAL_partPhase
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use numerics,only: &
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worldrank, &
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numerics_integrator
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implicit none
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integer(pInt), intent(in) :: fileUnit
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integer(pInt), parameter :: MAXNCHUNKS = 7_pInt
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integer(pInt), dimension(1+2*MAXNCHUNKS) :: positions
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integer(pInt) :: maxNinstance,mySize=0_pInt,phase,instance,o
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integer(pInt) :: sizeState, sizeDotState
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integer(pInt) :: NofMyPhase
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character(len=65536) :: &
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tag = '', &
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line = ''
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mainProcess: if (worldrank == 0) then
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write(6,'(/,a)') ' <<<+- vacancy_'//LOCAL_VACANCY_GENERATION_label//' init -+>>>'
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write(6,'(a)') ' $Id$'
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write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
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#include "compilation_info.f90"
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endif mainProcess
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maxNinstance = int(count(phase_vacancy == LOCAL_VACANCY_generation_ID),pInt)
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if (maxNinstance == 0_pInt) return
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if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
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write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
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allocate(vacancy_generation_sizePostResults(maxNinstance), source=0_pInt)
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allocate(vacancy_generation_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
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allocate(vacancy_generation_output(maxval(phase_Noutput),maxNinstance))
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vacancy_generation_output = ''
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allocate(vacancy_generation_outputID(maxval(phase_Noutput),maxNinstance), source=undefined_ID)
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allocate(vacancy_generation_Noutput(maxNinstance), source=0_pInt)
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allocate(vacancy_generation_aTol(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_freq(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_formationEnergy(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_specificFormationEnergy(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_migrationEnergy(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_diffusionCoeff0(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_atomicVol(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_surfaceEnergy(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_plasticityCoeff(maxNinstance), source=0.0_pReal)
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allocate(vacancy_generation_kBCoeff(maxNinstance), source=0.0_pReal)
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rewind(fileUnit)
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phase = 0_pInt
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do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase) ! wind forward to <phase>
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line = IO_read(fileUnit)
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enddo
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parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part
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line = IO_read(fileUnit)
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if (IO_isBlank(line)) cycle ! skip empty lines
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if (IO_getTag(line,'<','>') /= '') then ! stop at next part
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line = IO_read(fileUnit, .true.) ! reset IO_read
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exit
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endif
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if (IO_getTag(line,'[',']') /= '') then ! next phase section
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phase = phase + 1_pInt ! advance phase section counter
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cycle ! skip to next line
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endif
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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
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instance = phase_vacancyInstance(phase) ! which instance of my vacancy is present phase
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positions = IO_stringPos(line,MAXNCHUNKS)
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tag = IO_lc(IO_stringValue(line,positions,1_pInt)) ! extract key
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select case(tag)
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case ('(output)')
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select case(IO_lc(IO_stringValue(line,positions,2_pInt)))
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case ('vacancy_concentration')
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vacancy_generation_Noutput(instance) = vacancy_generation_Noutput(instance) + 1_pInt
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vacancy_generation_outputID(vacancy_generation_Noutput(instance),instance) = vacancy_concentration_ID
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vacancy_generation_output(vacancy_generation_Noutput(instance),instance) = &
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IO_lc(IO_stringValue(line,positions,2_pInt))
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end select
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case ('atolvacancygeneration')
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vacancy_generation_aTol(instance) = IO_floatValue(line,positions,2_pInt)
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case ('vacancyformationfreq')
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vacancy_generation_freq(instance) = IO_floatValue(line,positions,2_pInt)
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case ('vacancyformationenergy')
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vacancy_generation_formationEnergy(instance) = IO_floatValue(line,positions,2_pInt)
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case ('vacancymigrationenergy')
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vacancy_generation_migrationEnergy(instance) = IO_floatValue(line,positions,2_pInt)
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case ('vacancydiffusioncoeff0')
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vacancy_generation_diffusionCoeff0(instance) = IO_floatValue(line,positions,2_pInt)
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case ('atomicvolume')
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vacancy_generation_atomicVol(instance) = IO_floatValue(line,positions,2_pInt)
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case ('surfaceenergy')
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vacancy_generation_surfaceEnergy(instance) = IO_floatValue(line,positions,2_pInt)
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case ('vacancyplasticitycoeff')
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vacancy_generation_plasticityCoeff(instance) = IO_floatValue(line,positions,2_pInt)
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end select
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endif; endif
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enddo parsingFile
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initializeInstances: do phase = 1_pInt, size(phase_vacancy)
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if (phase_vacancy(phase) == LOCAL_VACANCY_generation_ID) then
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NofMyPhase=count(material_phase==phase)
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instance = phase_vacancyInstance(phase)
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!--------------------------------------------------------------------------------------------------
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! pre-calculating derived material parameters
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vacancy_generation_kBCoeff(instance) = kB/vacancy_generation_atomicVol(instance)
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vacancy_generation_specificFormationEnergy(instance) = &
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vacancy_generation_formationEnergy(instance)/vacancy_generation_atomicVol(instance)
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!--------------------------------------------------------------------------------------------------
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! Determine size of postResults array
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outputsLoop: do o = 1_pInt,vacancy_generation_Noutput(instance)
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select case(vacancy_generation_outputID(o,instance))
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case(vacancy_concentration_ID)
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mySize = 1_pInt
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end select
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if (mySize > 0_pInt) then ! any meaningful output found
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vacancy_generation_sizePostResult(o,instance) = mySize
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vacancy_generation_sizePostResults(instance) = vacancy_generation_sizePostResults(instance) + mySize
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endif
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enddo outputsLoop
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! Determine size of state array
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sizeDotState = 0_pInt
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sizeState = 1_pInt
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vacancyState(phase)%sizeState = sizeState
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vacancyState(phase)%sizeDotState = sizeDotState
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vacancyState(phase)%sizePostResults = vacancy_generation_sizePostResults(instance)
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allocate(vacancyState(phase)%aTolState (sizeState), source=0.0_pReal)
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allocate(vacancyState(phase)%state0 (sizeState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%partionedState0 (sizeState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%subState0 (sizeState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%state (sizeState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%state_backup (sizeState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%dotState (sizeDotState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%deltaState (sizeDotState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%dotState_backup (sizeDotState,NofMyPhase), source=0.0_pReal)
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if (any(numerics_integrator == 1_pInt)) then
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allocate(vacancyState(phase)%previousDotState (sizeDotState,NofMyPhase), source=0.0_pReal)
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allocate(vacancyState(phase)%previousDotState2 (sizeDotState,NofMyPhase), source=0.0_pReal)
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endif
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if (any(numerics_integrator == 4_pInt)) &
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allocate(vacancyState(phase)%RK4dotState (sizeDotState,NofMyPhase), source=0.0_pReal)
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if (any(numerics_integrator == 5_pInt)) &
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allocate(vacancyState(phase)%RKCK45dotState (6,sizeDotState,NofMyPhase),source=0.0_pReal)
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call vacancy_generation_stateInit(phase)
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call vacancy_generation_aTolState(phase,instance)
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endif
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enddo initializeInstances
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end subroutine vacancy_generation_init
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!--------------------------------------------------------------------------------------------------
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!> @brief sets the relevant NEW state values for a given instance of this vacancy model
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!--------------------------------------------------------------------------------------------------
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subroutine vacancy_generation_stateInit(phase)
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use material, only: &
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vacancyState
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use lattice, only: &
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lattice_equilibriumVacancyConcentration
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implicit none
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integer(pInt), intent(in) :: phase !< number specifying the phase of the vacancy
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real(pReal), dimension(vacancyState(phase)%sizeState) :: tempState
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tempState(1) = lattice_equilibriumVacancyConcentration(phase)
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vacancyState(phase)%state0 = spread(tempState,2,size(vacancyState(phase)%state(1,:)))
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end subroutine vacancy_generation_stateInit
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!--------------------------------------------------------------------------------------------------
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!> @brief sets the relevant state values for a given instance of this vacancy model
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!--------------------------------------------------------------------------------------------------
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subroutine vacancy_generation_aTolState(phase,instance)
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use material, only: &
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vacancyState
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implicit none
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integer(pInt), intent(in) :: &
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phase, &
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instance ! number specifying the current instance of the vacancy
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real(pReal), dimension(vacancyState(phase)%sizeState) :: tempTol
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tempTol = vacancy_generation_aTol(instance)
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vacancyState(phase)%aTolState = tempTol
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end subroutine vacancy_generation_aTolState
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!--------------------------------------------------------------------------------------------------
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!> @brief calculates derived quantities from state
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!--------------------------------------------------------------------------------------------------
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subroutine vacancy_generation_microstructure(Tstar_v, temperature, damage, subdt, &
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ipc, ip, el)
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use material, only: &
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mappingConstitutive, &
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phase_vacancyInstance, &
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plasticState, &
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vacancyState
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use math, only : &
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math_Mandel6to33, &
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math_trace33
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implicit none
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integer(pInt), intent(in) :: &
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ipc, & !< component-ID of integration point
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ip, & !< integration point
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el !< element
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real(pReal), intent(in) :: &
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Tstar_v(6), &
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temperature, & !< 2nd Piola Kirchhoff stress tensor (Mandel)
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damage, &
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subdt
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real(pReal) :: &
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pressure, &
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stressBarrier
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integer(pInt) :: &
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instance, phase, constituent
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phase = mappingConstitutive(2,ipc,ip,el)
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constituent = mappingConstitutive(1,ipc,ip,el)
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instance = phase_vacancyInstance(phase)
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pressure = math_trace33(math_Mandel6to33(Tstar_v))/3.0_pReal
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stressBarrier = max(0.0_pReal, &
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vacancy_generation_specificFormationEnergy(instance) - &
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pressure - &
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vacancy_generation_plasticityCoeff(instance)* &
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sum(plasticState(phase)%accumulatedSlip(:,constituent)))
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vacancyState(phase)%state(1,constituent) = &
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vacancyState(phase)%subState0(1,constituent) + &
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subdt* &
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damage*damage* &
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vacancy_generation_freq(instance)* &
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exp(-stressBarrier/(vacancy_generation_kBCoeff(instance)*temperature))
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end subroutine vacancy_generation_microstructure
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!--------------------------------------------------------------------------------------------------
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!> @brief returns vacancy concentration based on state layout
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!--------------------------------------------------------------------------------------------------
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pure function vacancy_generation_getLocalConcentration(ipc, ip, el)
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use material, only: &
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mappingConstitutive, &
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vacancyState
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implicit none
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integer(pInt), intent(in) :: &
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ipc, & !< grain number
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ip, & !< integration point number
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el !< element number
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real(pReal) :: vacancy_generation_getLocalConcentration
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vacancy_generation_getLocalConcentration = &
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vacancyState(mappingConstitutive(2,ipc,ip,el))%state(1,mappingConstitutive(1,ipc,ip,el))
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end function vacancy_generation_getLocalConcentration
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!--------------------------------------------------------------------------------------------------
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!> @brief returns temperature based on local damage model state layout
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!--------------------------------------------------------------------------------------------------
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subroutine vacancy_generation_putLocalConcentration(ipc, ip, el, localVacancyConcentration)
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use material, only: &
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mappingConstitutive, &
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vacancyState
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implicit none
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integer(pInt), intent(in) :: &
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ipc, & !< grain number
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ip, & !< integration point number
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el !< element number
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real(pReal), intent(in) :: &
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localVacancyConcentration
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vacancyState(mappingConstitutive(2,ipc,ip,el))%state(1,mappingConstitutive(1,ipc,ip,el))= &
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localVacancyConcentration
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end subroutine vacancy_generation_putLocalConcentration
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!--------------------------------------------------------------------------------------------------
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!> @brief returns vacancy concentration based on state layout
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!--------------------------------------------------------------------------------------------------
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pure function vacancy_generation_getConcentration(ipc, ip, el)
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use material, only: &
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mappingHomogenization, &
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material_phase, &
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fieldVacancy, &
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field_vacancy_type, &
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FIELD_VACANCY_local_ID, &
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FIELD_VACANCY_nonlocal_ID, &
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material_homog
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implicit none
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integer(pInt), intent(in) :: &
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ipc, & !< grain number
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ip, & !< integration point number
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el !< element number
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real(pReal) :: vacancy_generation_getConcentration
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select case(field_vacancy_type(material_homog(ip,el)))
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case (FIELD_VACANCY_local_ID)
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vacancy_generation_getConcentration = vacancy_generation_getLocalConcentration(ipc, ip, el)
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case (FIELD_VACANCY_nonlocal_ID)
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vacancy_generation_getConcentration = fieldVacancy(material_homog(ip,el))% &
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field(1,mappingHomogenization(1,ip,el)) ! Taylor type
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end select
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end function vacancy_generation_getConcentration
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!--------------------------------------------------------------------------------------------------
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!> @brief returns generation vacancy diffusion tensor
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!--------------------------------------------------------------------------------------------------
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pure function vacancy_generation_getVacancyDiffusion33(ipc,ip,el)
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use lattice, only: &
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lattice_VacancyDiffusion33
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use material, only: &
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mappingConstitutive
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implicit none
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integer(pInt), intent(in) :: &
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ipc, & !< grain number
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ip, & !< integration point number
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el !< element number
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real(pReal), dimension(3,3) :: &
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vacancy_generation_getVacancyDiffusion33
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vacancy_generation_getVacancyDiffusion33 = &
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lattice_VacancyDiffusion33(1:3,1:3,mappingConstitutive(2,ipc,ip,el))
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end function vacancy_generation_getVacancyDiffusion33
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!--------------------------------------------------------------------------------------------------
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!> @brief returns generation vacancy mobility tensor
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!--------------------------------------------------------------------------------------------------
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pure function vacancy_generation_getVacancyMobility33(temperature,ipc,ip,el)
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use math, only: &
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math_I3
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use material, only: &
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mappingConstitutive, &
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phase_vacancyInstance, &
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plasticState
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implicit none
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integer(pInt), intent(in) :: &
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ipc, & !< grain number
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ip, & !< integration point number
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el !< element number
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real(pReal), dimension(3,3) :: &
|
|
vacancy_generation_getVacancyMobility33
|
|
real(pReal), intent(in) :: &
|
|
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 = &
|
|
math_I3*(1.0_pReal + sum(plasticState(phase)%accumulatedSlip(:,constituent)))
|
|
|
|
end function vacancy_generation_getVacancyMobility33
|
|
|
|
!--------------------------------------------------------------------------------------------------
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|
!> @brief returns generation vacancy mobility tensor
|
|
!--------------------------------------------------------------------------------------------------
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|
pure real(pReal) function vacancy_generation_getVacancyEnergy(ipc,ip,el)
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|
use material, only: &
|
|
mappingConstitutive, &
|
|
phase_vacancyInstance
|
|
|
|
implicit none
|
|
integer(pInt), intent(in) :: &
|
|
ipc, & !< grain number
|
|
ip, & !< integration point number
|
|
el !< element number
|
|
integer(pInt) :: &
|
|
instance
|
|
|
|
instance = phase_vacancyInstance(mappingConstitutive(2,ipc,ip,el))
|
|
vacancy_generation_getVacancyEnergy = &
|
|
vacancy_generation_specificFormationEnergy(instance)/vacancy_generation_surfaceEnergy(instance)
|
|
|
|
end function vacancy_generation_getVacancyEnergy
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @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
|