514 lines
22 KiB
Fortran
514 lines
22 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 solute hydrogen
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!> @details to be done
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!--------------------------------------------------------------------------------------------------
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module hydrogenflux_cahnhilliard
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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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hydrogenflux_cahnhilliard_sizePostResults !< cumulative size of post results
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integer(pInt), dimension(:,:), allocatable, target, public :: &
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hydrogenflux_cahnhilliard_sizePostResult !< size of each post result output
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character(len=64), dimension(:,:), allocatable, target, public :: &
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hydrogenflux_cahnhilliard_output !< name of each post result output
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integer(pInt), dimension(:), allocatable, target, public :: &
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hydrogenflux_cahnhilliard_Noutput !< number of outputs per instance of this damage
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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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hydrogenConc_ID
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end enum
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integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
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hydrogenflux_cahnhilliard_outputID !< ID of each post result output
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public :: &
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hydrogenflux_cahnhilliard_init, &
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hydrogenflux_cahnhilliard_getMobility33, &
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hydrogenflux_cahnhilliard_getDiffusion33, &
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hydrogenflux_cahnhilliard_getFormationEnergy, &
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hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent, &
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hydrogenflux_cahnhilliard_getChemPotAndItsTangent, &
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hydrogenflux_cahnhilliard_putHydrogenConcAndItsRate, &
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hydrogenflux_cahnhilliard_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 hydrogenflux_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 material, only: &
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hydrogenflux_type, &
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hydrogenflux_typeInstance, &
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homogenization_Noutput, &
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HYDROGENFLUX_cahnhilliard_label, &
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HYDROGENFLUX_cahnhilliard_ID, &
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material_homog, &
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mappingHomogenization, &
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hydrogenfluxState, &
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hydrogenfluxMapping, &
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hydrogenConc, &
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hydrogenConcRate, &
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hydrogenflux_initialCh, &
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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), allocatable, dimension(:) :: chunkPos
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integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
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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)') ' <<<+- hydrogenflux_'//HYDROGENFLUX_cahnhilliard_label//' init -+>>>'
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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(hydrogenflux_type == HYDROGENFLUX_cahnhilliard_ID),pInt)
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if (maxNinstance == 0_pInt) return
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allocate(hydrogenflux_cahnhilliard_sizePostResults(maxNinstance), source=0_pInt)
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allocate(hydrogenflux_cahnhilliard_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
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allocate(hydrogenflux_cahnhilliard_output (maxval(homogenization_Noutput),maxNinstance))
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hydrogenflux_cahnhilliard_output = ''
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allocate(hydrogenflux_cahnhilliard_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
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allocate(hydrogenflux_cahnhilliard_Noutput (maxNinstance), source=0_pInt)
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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 (hydrogenflux_type(section) == HYDROGENFLUX_cahnhilliard_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
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instance = hydrogenflux_typeInstance(section) ! which instance of my hydrogenflux is present homog
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chunkPos = IO_stringPos(line)
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tag = IO_lc(IO_stringValue(line,chunkPos,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,chunkPos,2_pInt)))
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case ('hydrogenconc')
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hydrogenflux_cahnhilliard_Noutput(instance) = hydrogenflux_cahnhilliard_Noutput(instance) + 1_pInt
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hydrogenflux_cahnhilliard_outputID(hydrogenflux_cahnhilliard_Noutput(instance),instance) = hydrogenConc_ID
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hydrogenflux_cahnhilliard_output(hydrogenflux_cahnhilliard_Noutput(instance),instance) = &
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IO_lc(IO_stringValue(line,chunkPos,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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initializeInstances: do section = 1_pInt, size(hydrogenflux_type)
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if (hydrogenflux_type(section) == HYDROGENFLUX_cahnhilliard_ID) then
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NofMyHomog=count(material_homog==section)
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instance = hydrogenflux_typeInstance(section)
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!--------------------------------------------------------------------------------------------------
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! Determine size of postResults array
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outputsLoop: do o = 1_pInt,hydrogenflux_cahnhilliard_Noutput(instance)
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select case(hydrogenflux_cahnhilliard_outputID(o,instance))
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case(hydrogenConc_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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hydrogenflux_cahnhilliard_sizePostResult(o,instance) = mySize
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hydrogenflux_cahnhilliard_sizePostResults(instance) = hydrogenflux_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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hydrogenfluxState(section)%sizeState = sizeState
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hydrogenfluxState(section)%sizePostResults = hydrogenflux_cahnhilliard_sizePostResults(instance)
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allocate(hydrogenfluxState(section)%state0 (sizeState,NofMyHomog))
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allocate(hydrogenfluxState(section)%subState0(sizeState,NofMyHomog))
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allocate(hydrogenfluxState(section)%state (sizeState,NofMyHomog))
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nullify(hydrogenfluxMapping(section)%p)
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hydrogenfluxMapping(section)%p => mappingHomogenization(1,:,:)
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deallocate(hydrogenConc (section)%p)
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deallocate(hydrogenConcRate(section)%p)
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allocate (hydrogenConc (section)%p(NofMyHomog), source=hydrogenflux_initialCh(section))
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allocate (hydrogenConcRate(section)%p(NofMyHomog), source=0.0_pReal)
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endif
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enddo initializeInstances
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end subroutine hydrogenflux_cahnhilliard_init
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!--------------------------------------------------------------------------------------------------
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!> @brief returns homogenized solute mobility tensor in reference configuration
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!--------------------------------------------------------------------------------------------------
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function hydrogenflux_cahnhilliard_getMobility33(ip,el)
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use lattice, only: &
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lattice_hydrogenfluxMobility33
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use material, only: &
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homogenization_Ngrains, &
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material_phase
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use mesh, only: &
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mesh_element
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use crystallite, only: &
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crystallite_push33ToRef
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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), dimension(3,3) :: &
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hydrogenflux_cahnhilliard_getMobility33
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integer(pInt) :: &
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grain
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hydrogenflux_cahnhilliard_getMobility33 = 0.0_pReal
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do grain = 1, homogenization_Ngrains(mesh_element(3,el))
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hydrogenflux_cahnhilliard_getMobility33 = hydrogenflux_cahnhilliard_getMobility33 + &
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crystallite_push33ToRef(grain,ip,el,lattice_hydrogenfluxMobility33(:,:,material_phase(grain,ip,el)))
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enddo
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hydrogenflux_cahnhilliard_getMobility33 = &
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hydrogenflux_cahnhilliard_getMobility33/ &
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homogenization_Ngrains(mesh_element(3,el))
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end function hydrogenflux_cahnhilliard_getMobility33
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!--------------------------------------------------------------------------------------------------
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!> @brief returns homogenized solute nonlocal diffusion tensor in reference configuration
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!--------------------------------------------------------------------------------------------------
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function hydrogenflux_cahnhilliard_getDiffusion33(ip,el)
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use lattice, only: &
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lattice_hydrogenfluxDiffusion33
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use material, only: &
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homogenization_Ngrains, &
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material_phase
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use mesh, only: &
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mesh_element
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use crystallite, only: &
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crystallite_push33ToRef
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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), dimension(3,3) :: &
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hydrogenflux_cahnhilliard_getDiffusion33
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integer(pInt) :: &
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grain
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hydrogenflux_cahnhilliard_getDiffusion33 = 0.0_pReal
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do grain = 1, homogenization_Ngrains(mesh_element(3,el))
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hydrogenflux_cahnhilliard_getDiffusion33 = hydrogenflux_cahnhilliard_getDiffusion33 + &
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crystallite_push33ToRef(grain,ip,el,lattice_hydrogenfluxDiffusion33(:,:,material_phase(grain,ip,el)))
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enddo
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hydrogenflux_cahnhilliard_getDiffusion33 = &
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hydrogenflux_cahnhilliard_getDiffusion33/ &
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homogenization_Ngrains(mesh_element(3,el))
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end function hydrogenflux_cahnhilliard_getDiffusion33
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!--------------------------------------------------------------------------------------------------
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!> @brief returns homogenized solution energy
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!--------------------------------------------------------------------------------------------------
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function hydrogenflux_cahnhilliard_getFormationEnergy(ip,el)
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use lattice, only: &
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lattice_hydrogenFormationEnergy, &
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lattice_hydrogenVol, &
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lattice_hydrogenSurfaceEnergy
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use material, only: &
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homogenization_Ngrains, &
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material_phase
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use mesh, only: &
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mesh_element
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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) :: &
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hydrogenflux_cahnhilliard_getFormationEnergy
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integer(pInt) :: &
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grain
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hydrogenflux_cahnhilliard_getFormationEnergy = 0.0_pReal
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do grain = 1, homogenization_Ngrains(mesh_element(3,el))
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hydrogenflux_cahnhilliard_getFormationEnergy = hydrogenflux_cahnhilliard_getFormationEnergy + &
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lattice_hydrogenFormationEnergy(material_phase(grain,ip,el))/ &
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lattice_hydrogenVol(material_phase(grain,ip,el))/ &
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lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
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enddo
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hydrogenflux_cahnhilliard_getFormationEnergy = &
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hydrogenflux_cahnhilliard_getFormationEnergy/ &
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homogenization_Ngrains(mesh_element(3,el))
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end function hydrogenflux_cahnhilliard_getFormationEnergy
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!--------------------------------------------------------------------------------------------------
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!> @brief returns homogenized hydrogen entropy coefficient
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!--------------------------------------------------------------------------------------------------
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function hydrogenflux_cahnhilliard_getEntropicCoeff(ip,el)
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use lattice, only: &
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lattice_hydrogenVol, &
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lattice_hydrogenSurfaceEnergy
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use material, only: &
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homogenization_Ngrains, &
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material_homog, &
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material_phase, &
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temperature, &
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thermalMapping
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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) :: &
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hydrogenflux_cahnhilliard_getEntropicCoeff
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integer(pInt) :: &
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grain
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hydrogenflux_cahnhilliard_getEntropicCoeff = 0.0_pReal
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do grain = 1, homogenization_Ngrains(material_homog(ip,el))
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hydrogenflux_cahnhilliard_getEntropicCoeff = hydrogenflux_cahnhilliard_getEntropicCoeff + &
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kB/ &
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lattice_hydrogenVol(material_phase(grain,ip,el))/ &
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lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
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enddo
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hydrogenflux_cahnhilliard_getEntropicCoeff = &
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hydrogenflux_cahnhilliard_getEntropicCoeff* &
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temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el))/ &
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homogenization_Ngrains(material_homog(ip,el))
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end function hydrogenflux_cahnhilliard_getEntropicCoeff
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|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief returns homogenized kinematic contribution to chemical potential
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
subroutine hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCh, Ch, ip, el)
|
||
|
|
use lattice, only: &
|
||
|
|
lattice_hydrogenSurfaceEnergy
|
||
|
|
use material, only: &
|
||
|
|
homogenization_Ngrains, &
|
||
|
|
material_homog, &
|
||
|
|
phase_kinematics, &
|
||
|
|
phase_Nkinematics, &
|
||
|
|
material_phase, &
|
||
|
|
KINEMATICS_hydrogen_strain_ID
|
||
|
|
use crystallite, only: &
|
||
|
|
crystallite_Tstar_v, &
|
||
|
|
crystallite_Fi0, &
|
||
|
|
crystallite_Fi
|
||
|
|
use kinematics_hydrogen_strain, only: &
|
||
|
|
kinematics_hydrogen_strain_ChemPotAndItsTangent
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer(pInt), intent(in) :: &
|
||
|
|
ip, & !< integration point number
|
||
|
|
el !< element number
|
||
|
|
real(pReal), intent(in) :: &
|
||
|
|
Ch
|
||
|
|
real(pReal), intent(out) :: &
|
||
|
|
KPot, dKPot_dCh
|
||
|
|
real(pReal) :: &
|
||
|
|
my_KPot, my_dKPot_dCh
|
||
|
|
integer(pInt) :: &
|
||
|
|
grain, kinematics
|
||
|
|
|
||
|
|
KPot = 0.0_pReal
|
||
|
|
dKPot_dCh = 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_hydrogen_strain_ID)
|
||
|
|
call kinematics_hydrogen_strain_ChemPotAndItsTangent(my_KPot, my_dKPot_dCh, &
|
||
|
|
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_dCh = 0.0_pReal
|
||
|
|
|
||
|
|
end select
|
||
|
|
KPot = KPot + my_KPot/lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
|
||
|
|
dKPot_dCh = dKPot_dCh + my_dKPot_dCh/lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
KPot = KPot/homogenization_Ngrains(material_homog(ip,el))
|
||
|
|
dKPot_dCh = dKPot_dCh/homogenization_Ngrains(material_homog(ip,el))
|
||
|
|
|
||
|
|
end subroutine hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent
|
||
|
|
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief returns homogenized chemical potential
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
subroutine hydrogenflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCh,Ch,ip,el)
|
||
|
|
use numerics, only: &
|
||
|
|
hydrogenBoundPenalty, &
|
||
|
|
hydrogenPolyOrder
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer(pInt), intent(in) :: &
|
||
|
|
ip, & !< integration point number
|
||
|
|
el !< element number
|
||
|
|
real(pReal), intent(in) :: &
|
||
|
|
Ch
|
||
|
|
real(pReal), intent(out) :: &
|
||
|
|
ChemPot, &
|
||
|
|
dChemPot_dCh
|
||
|
|
real(pReal) :: &
|
||
|
|
kBT, KPot, dKPot_dCh
|
||
|
|
integer(pInt) :: &
|
||
|
|
o
|
||
|
|
|
||
|
|
ChemPot = hydrogenflux_cahnhilliard_getFormationEnergy(ip,el)
|
||
|
|
dChemPot_dCh = 0.0_pReal
|
||
|
|
kBT = hydrogenflux_cahnhilliard_getEntropicCoeff(ip,el)
|
||
|
|
do o = 1_pInt, hydrogenPolyOrder
|
||
|
|
ChemPot = ChemPot + kBT*((2.0_pReal*Ch - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ &
|
||
|
|
real(2_pInt*o-1_pInt,pReal)
|
||
|
|
dChemPot_dCh = dChemPot_dCh + 2.0_pReal*kBT*(2.0_pReal*Ch - 1.0_pReal)**real(2_pInt*o-2_pInt,pReal)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
call hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCh, Ch, ip, el)
|
||
|
|
ChemPot = ChemPot + KPot
|
||
|
|
dChemPot_dCh = dChemPot_dCh + dKPot_dCh
|
||
|
|
|
||
|
|
if (Ch < 0.0_pReal) then
|
||
|
|
ChemPot = ChemPot - 3.0_pReal*hydrogenBoundPenalty*Ch*Ch
|
||
|
|
dChemPot_dCh = dChemPot_dCh - 6.0_pReal*hydrogenBoundPenalty*Ch
|
||
|
|
elseif (Ch > 1.0_pReal) then
|
||
|
|
ChemPot = ChemPot + 3.0_pReal*hydrogenBoundPenalty*(1.0_pReal - Ch)*(1.0_pReal - Ch)
|
||
|
|
dChemPot_dCh = dChemPot_dCh - 6.0_pReal*hydrogenBoundPenalty*(1.0_pReal - Ch)
|
||
|
|
endif
|
||
|
|
|
||
|
|
end subroutine hydrogenflux_cahnhilliard_getChemPotAndItsTangent
|
||
|
|
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief updates hydrogen concentration with solution from Cahn-Hilliard PDE for solute transport
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
subroutine hydrogenflux_cahnhilliard_putHydrogenConcAndItsRate(Ch,Chdot,ip,el)
|
||
|
|
use material, only: &
|
||
|
|
mappingHomogenization, &
|
||
|
|
hydrogenConc, &
|
||
|
|
hydrogenConcRate, &
|
||
|
|
hydrogenfluxMapping
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer(pInt), intent(in) :: &
|
||
|
|
ip, & !< integration point number
|
||
|
|
el !< element number
|
||
|
|
real(pReal), intent(in) :: &
|
||
|
|
Ch, &
|
||
|
|
Chdot
|
||
|
|
integer(pInt) :: &
|
||
|
|
homog, &
|
||
|
|
offset
|
||
|
|
|
||
|
|
homog = mappingHomogenization(2,ip,el)
|
||
|
|
offset = hydrogenfluxMapping(homog)%p(ip,el)
|
||
|
|
hydrogenConc (homog)%p(offset) = Ch
|
||
|
|
hydrogenConcRate(homog)%p(offset) = Chdot
|
||
|
|
|
||
|
|
end subroutine hydrogenflux_cahnhilliard_putHydrogenConcAndItsRate
|
||
|
|
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
!> @brief return array of hydrogen transport results
|
||
|
|
!--------------------------------------------------------------------------------------------------
|
||
|
|
function hydrogenflux_cahnhilliard_postResults(ip,el)
|
||
|
|
use material, only: &
|
||
|
|
mappingHomogenization, &
|
||
|
|
hydrogenflux_typeInstance, &
|
||
|
|
hydrogenConc, &
|
||
|
|
hydrogenfluxMapping
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer(pInt), intent(in) :: &
|
||
|
|
ip, & !< integration point
|
||
|
|
el !< element
|
||
|
|
real(pReal), dimension(hydrogenflux_cahnhilliard_sizePostResults(hydrogenflux_typeInstance(mappingHomogenization(2,ip,el)))) :: &
|
||
|
|
hydrogenflux_cahnhilliard_postResults
|
||
|
|
|
||
|
|
integer(pInt) :: &
|
||
|
|
instance, homog, offset, o, c
|
||
|
|
|
||
|
|
homog = mappingHomogenization(2,ip,el)
|
||
|
|
offset = hydrogenfluxMapping(homog)%p(ip,el)
|
||
|
|
instance = hydrogenflux_typeInstance(homog)
|
||
|
|
|
||
|
|
c = 0_pInt
|
||
|
|
hydrogenflux_cahnhilliard_postResults = 0.0_pReal
|
||
|
|
|
||
|
|
do o = 1_pInt,hydrogenflux_cahnhilliard_Noutput(instance)
|
||
|
|
select case(hydrogenflux_cahnhilliard_outputID(o,instance))
|
||
|
|
|
||
|
|
case (hydrogenConc_ID)
|
||
|
|
hydrogenflux_cahnhilliard_postResults(c+1_pInt) = hydrogenConc(homog)%p(offset)
|
||
|
|
c = c + 1
|
||
|
|
end select
|
||
|
|
enddo
|
||
|
|
end function hydrogenflux_cahnhilliard_postResults
|
||
|
|
|
||
|
|
end module hydrogenflux_cahnhilliard
|