638 lines
28 KiB
Fortran
638 lines
28 KiB
Fortran
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!--------------------------------------------------------------------------------------------------
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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 conservative transport of vacancy concentration field
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!> @details to be done
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!--------------------------------------------------------------------------------------------------
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module vacancyflux_cahnhilliard
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use prec, only: &
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pReal, &
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pInt, &
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p_vec
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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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vacancyflux_cahnhilliard_sizePostResults !< cumulative size of post results
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integer(pInt), dimension(:,:), allocatable, target, public :: &
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vacancyflux_cahnhilliard_sizePostResult !< size of each post result output
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character(len=64), dimension(:,:), allocatable, target, public :: &
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vacancyflux_cahnhilliard_output !< name of each post result output
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integer(pInt), dimension(:), allocatable, target, public :: &
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vacancyflux_cahnhilliard_Noutput !< number of outputs per instance of this damage
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real(pReal), dimension(:), allocatable, private :: &
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vacancyflux_cahnhilliard_formationEnergyCoeff, &
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vacancyflux_cahnhilliard_surfaceEnergy, &
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vacancyflux_cahnhilliard_kBCoeff
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type(p_vec), dimension(:), allocatable, private :: &
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vacancyflux_cahnhilliard_thermalFluc
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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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vacancyConc_ID
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end enum
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integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
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vacancyflux_cahnhilliard_outputID !< ID of each post result output
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public :: &
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vacancyflux_cahnhilliard_init, &
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vacancyflux_cahnhilliard_getSourceAndItsTangent, &
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vacancyflux_cahnhilliard_getMobility33, &
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vacancyflux_cahnhilliard_getDiffusion33, &
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vacancyflux_cahnhilliard_getChemPotAndItsTangent, &
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vacancyflux_cahnhilliard_putVacancyConcAndItsRate, &
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vacancyflux_cahnhilliard_postResults
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private :: &
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vacancyflux_cahnhilliard_getFormationEnergy, &
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vacancyflux_cahnhilliard_getEntropicCoeff, &
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vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent
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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 vacancyflux_cahnhilliard_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 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 lattice, only: &
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lattice_vacancyVol
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use material, only: &
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vacancyflux_type, &
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vacancyflux_typeInstance, &
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homogenization_Noutput, &
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VACANCYFLUX_cahnhilliard_label, &
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VACANCYFLUX_cahnhilliard_ID, &
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material_homog, &
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material_Nphase, &
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mappingHomogenization, &
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vacancyfluxState, &
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vacancyfluxMapping, &
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vacancyConc, &
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vacancyConcRate, &
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material_partHomogenization, &
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material_partPhase
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use numerics,only: &
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worldrank
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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,section,instance,o,offset
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integer(pInt) :: sizeState
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integer(pInt) :: NofMyHomog
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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)') ' <<<+- vacancyflux_'//VACANCYFLUX_cahnhilliard_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(vacancyflux_type == VACANCYFLUX_cahnhilliard_ID),pInt)
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if (maxNinstance == 0_pInt) return
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allocate(vacancyflux_cahnhilliard_sizePostResults(maxNinstance), source=0_pInt)
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allocate(vacancyflux_cahnhilliard_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
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allocate(vacancyflux_cahnhilliard_output (maxval(homogenization_Noutput),maxNinstance))
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vacancyflux_cahnhilliard_output = ''
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allocate(vacancyflux_cahnhilliard_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
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allocate(vacancyflux_cahnhilliard_Noutput (maxNinstance), source=0_pInt)
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allocate(vacancyflux_cahnhilliard_formationEnergyCoeff(material_Nphase), source=0.0_pReal)
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allocate(vacancyflux_cahnhilliard_kBCoeff (material_Nphase), source=0.0_pReal)
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allocate(vacancyflux_cahnhilliard_surfaceEnergy (material_Nphase), source=0.0_pReal)
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allocate(vacancyflux_cahnhilliard_thermalFluc(maxNinstance))
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rewind(fileUnit)
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section = 0_pInt
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do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
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line = IO_read(fileUnit)
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enddo
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parsingHomog: do while (trim(line) /= IO_EOF) ! read through sections of homog 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 homog section
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section = section + 1_pInt ! advance homog section counter
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cycle ! skip to next line
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endif
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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
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instance = vacancyflux_typeInstance(section) ! which instance of my vacancyflux is present homog
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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 ('vacancyconc')
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vacancyflux_cahnhilliard_Noutput(instance) = vacancyflux_cahnhilliard_Noutput(instance) + 1_pInt
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vacancyflux_cahnhilliard_outputID(vacancyflux_cahnhilliard_Noutput(instance),instance) = vacancyConc_ID
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vacancyflux_cahnhilliard_output(vacancyflux_cahnhilliard_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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end select
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endif; endif
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enddo parsingHomog
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rewind(fileUnit)
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section = 0_pInt
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do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to <homogenization>
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line = IO_read(fileUnit)
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enddo
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parsingPhase: do while (trim(line) /= IO_EOF) ! read through sections of homog 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 homog section
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section = section + 1_pInt ! advance homog section counter
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cycle ! skip to next line
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endif
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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
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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 ('vacancyformationenergy')
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vacancyflux_cahnhilliard_formationEnergyCoeff(section) = IO_floatValue(line,positions,2_pInt)
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case ('voidsurfaceenergy')
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vacancyflux_cahnhilliard_surfaceEnergy(section) = IO_floatValue(line,positions,2_pInt)
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end select
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endif; endif
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enddo parsingPhase
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initializeInstances: do section = 1_pInt, size(vacancyflux_type)
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if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then
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NofMyHomog=count(material_homog==section)
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instance = vacancyflux_typeInstance(section)
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!--------------------------------------------------------------------------------------------------
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! Determine size of postResults array
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outputsLoop: do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance)
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select case(vacancyflux_cahnhilliard_outputID(o,instance))
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case(vacancyConc_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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vacancyflux_cahnhilliard_sizePostResult(o,instance) = mySize
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vacancyflux_cahnhilliard_sizePostResults(instance) = vacancyflux_cahnhilliard_sizePostResults(instance) + mySize
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endif
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enddo outputsLoop
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! allocate state arrays
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sizeState = 0_pInt
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vacancyfluxState(section)%sizeState = sizeState
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vacancyfluxState(section)%sizePostResults = vacancyflux_cahnhilliard_sizePostResults(instance)
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allocate(vacancyfluxState(section)%state0 (sizeState,NofMyHomog))
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allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog))
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allocate(vacancyfluxState(section)%state (sizeState,NofMyHomog))
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allocate(vacancyflux_cahnhilliard_thermalFluc(instance)%p(NofMyHomog))
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do offset = 1_pInt, NofMyHomog
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call random_number(vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset))
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enddo
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nullify(vacancyfluxMapping(section)%p)
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vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)
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deallocate(vacancyConc (section)%p)
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allocate (vacancyConc (section)%p(NofMyHomog), source=0.0_pReal)
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deallocate(vacancyConcRate(section)%p)
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allocate (vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal)
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endif
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enddo initializeInstances
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initializeParams: do section = 1_pInt, material_Nphase
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vacancyflux_cahnhilliard_formationEnergyCoeff(section) = &
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vacancyflux_cahnhilliard_formationEnergyCoeff(section)/ &
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lattice_vacancyVol(section)/ &
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vacancyflux_cahnhilliard_surfaceEnergy(section)
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vacancyflux_cahnhilliard_kBCoeff(section) = &
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kB/ &
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lattice_vacancyVol(section)/ &
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vacancyflux_cahnhilliard_surfaceEnergy(section)
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enddo initializeParams
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end subroutine vacancyflux_cahnhilliard_init
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!--------------------------------------------------------------------------------------------------
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!> @brief calculates homogenized vacancy driving forces
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!--------------------------------------------------------------------------------------------------
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subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
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use material, only: &
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homogenization_Ngrains, &
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mappingHomogenization, &
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mappingConstitutive, &
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phase_source, &
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phase_Nsources, &
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SOURCE_vacancy_phenoplasticity_ID, &
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SOURCE_vacancy_irradiation_ID, &
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SOURCE_vacancy_thermalfluc_ID
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use source_vacancy_phenoplasticity, only: &
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source_vacancy_phenoplasticity_getRateAndItsTangent
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use source_vacancy_irradiation, only: &
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source_vacancy_irradiation_getRateAndItsTangent
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use source_vacancy_thermalfluc, only: &
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source_vacancy_thermalfluc_getRateAndItsTangent
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implicit none
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integer(pInt), intent(in) :: &
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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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Cv
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integer(pInt) :: &
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phase, &
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grain, &
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source
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real(pReal) :: &
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CvDot, dCvDot_dCv, localCvDot, dLocalCvDot_dCv
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CvDot = 0.0_pReal
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dCvDot_dCv = 0.0_pReal
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do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
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phase = mappingConstitutive(2,grain,ip,el)
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do source = 1_pInt, phase_Nsources(phase)
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select case(phase_source(source,phase))
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case (SOURCE_vacancy_phenoplasticity_ID)
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call source_vacancy_phenoplasticity_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el)
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case (SOURCE_vacancy_irradiation_ID)
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call source_vacancy_irradiation_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el)
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case (SOURCE_vacancy_thermalfluc_ID)
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call source_vacancy_thermalfluc_getRateAndItsTangent(localCvDot, dLocalCvDot_dCv, grain, ip, el)
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end select
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CvDot = CvDot + localCvDot
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dCvDot_dCv = dCvDot_dCv + dLocalCvDot_dCv
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enddo
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enddo
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CvDot = CvDot/homogenization_Ngrains(mappingHomogenization(2,ip,el))
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dCvDot_dCv = dCvDot_dCv/homogenization_Ngrains(mappingHomogenization(2,ip,el))
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end subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent
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!--------------------------------------------------------------------------------------------------
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!> @brief returns homogenized vacancy mobility tensor in reference configuration
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!--------------------------------------------------------------------------------------------------
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function vacancyflux_cahnhilliard_getMobility33(ip,el)
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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/ &
|
||
|
|
homogenization_Ngrains(mesh_element(3,el))
|
||
|
|
|
||
|
|
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/ &
|
||
|
|
homogenization_Ngrains(mesh_element(3,el))
|
||
|
|
|
||
|
|
end function vacancyflux_cahnhilliard_getDiffusion33
|
||
|
|
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief returns homogenized vacancy formation energy
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
function vacancyflux_cahnhilliard_getFormationEnergy(ip,el)
|
||
|
|
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
|
||
|
|
real(pReal) :: &
|
||
|
|
vacancyflux_cahnhilliard_getFormationEnergy
|
||
|
|
integer(pInt) :: &
|
||
|
|
grain
|
||
|
|
|
||
|
|
vacancyflux_cahnhilliard_getFormationEnergy = 0.0_pReal
|
||
|
|
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
|
||
|
|
vacancyflux_cahnhilliard_getFormationEnergy = vacancyflux_cahnhilliard_getFormationEnergy + &
|
||
|
|
vacancyflux_cahnhilliard_formationEnergyCoeff(material_phase(grain,ip,el))
|
||
|
|
enddo
|
||
|
|
|
||
|
|
vacancyflux_cahnhilliard_getFormationEnergy = &
|
||
|
|
vacancyflux_cahnhilliard_getFormationEnergy/ &
|
||
|
|
homogenization_Ngrains(mesh_element(3,el))
|
||
|
|
|
||
|
|
end function vacancyflux_cahnhilliard_getFormationEnergy
|
||
|
|
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief returns homogenized vacancy entropy coefficient
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
function vacancyflux_cahnhilliard_getEntropicCoeff(ip,el)
|
||
|
|
use material, only: &
|
||
|
|
homogenization_Ngrains, &
|
||
|
|
material_homog, &
|
||
|
|
material_phase, &
|
||
|
|
temperature, &
|
||
|
|
thermalMapping
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer(pInt), intent(in) :: &
|
||
|
|
ip, & !< integration point number
|
||
|
|
el !< element number
|
||
|
|
real(pReal) :: &
|
||
|
|
vacancyflux_cahnhilliard_getEntropicCoeff
|
||
|
|
integer(pInt) :: &
|
||
|
|
grain
|
||
|
|
|
||
|
|
vacancyflux_cahnhilliard_getEntropicCoeff = 0.0_pReal
|
||
|
|
do grain = 1, homogenization_Ngrains(material_homog(ip,el))
|
||
|
|
vacancyflux_cahnhilliard_getEntropicCoeff = vacancyflux_cahnhilliard_getEntropicCoeff + &
|
||
|
|
vacancyflux_cahnhilliard_kBCoeff(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))/ &
|
||
|
|
homogenization_Ngrains(material_homog(ip,el))
|
||
|
|
|
||
|
|
end function vacancyflux_cahnhilliard_getEntropicCoeff
|
||
|
|
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief returns homogenized kinematic contribution to chemical potential
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el)
|
||
|
|
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/vacancyflux_cahnhilliard_surfaceEnergy(material_phase(grain,ip,el))
|
||
|
|
dKPot_dCv = dKPot_dCv + my_dKPot_dCv/vacancyflux_cahnhilliard_surfaceEnergy(material_phase(grain,ip,el))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
KPot = KPot/homogenization_Ngrains(material_homog(ip,el))
|
||
|
|
dKPot_dCv = dKPot_dCv/homogenization_Ngrains(material_homog(ip,el))
|
||
|
|
|
||
|
|
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, &
|
||
|
|
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
|
||
|
|
|
||
|
|
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
|