!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for plastically generated vacancy concentrations
!> @details to be done
!--------------------------------------------------------------------------------------------------
module vacancy_generation
use prec, only: &
pReal, &
pInt
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
vacancy_generation_sizePostResults !< cumulative size of post results
integer(pInt), dimension(:,:), allocatable, target, public :: &
vacancy_generation_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
vacancy_generation_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
vacancy_generation_Noutput !< number of outputs per instance of this damage
real(pReal), dimension(:), allocatable, public :: &
vacancy_generation_aTol, &
vacancy_generation_freq, &
vacancy_generation_energy, &
vacancy_generation_C1, &
vacancy_generation_C2
real(pReal), parameter, private :: &
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
enum, bind(c)
enumerator :: undefined_ID, &
vacancy_concentration_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
vacancy_generation_outputID !< ID of each post result output
public :: &
vacancy_generation_init, &
vacancy_generation_stateInit, &
vacancy_generation_aTolState, &
vacancy_generation_dotState, &
vacancy_generation_getConcentration, &
vacancy_generation_putConcentration, &
vacancy_generation_getVacancyDiffusion33, &
vacancy_generation_postResults
contains
!--------------------------------------------------------------------------------------------------
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine vacancy_generation_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use mesh, only: &
mesh_maxNips, &
mesh_NcpElems
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
use material, only: &
homogenization_maxNgrains, &
phase_vacancy, &
phase_vacancyInstance, &
phase_Noutput, &
LOCAL_VACANCY_GENERATION_label, &
LOCAL_VACANCY_generation_ID, &
material_phase, &
vacancyState, &
MATERIAL_partPhase
use numerics,only: &
worldrank, &
numerics_integrator
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), parameter :: MAXNCHUNKS = 7_pInt
integer(pInt), dimension(1+2*MAXNCHUNKS) :: positions
integer(pInt) :: maxNinstance,mySize=0_pInt,phase,instance,o
integer(pInt) :: sizeState, sizeDotState
integer(pInt) :: NofMyPhase
character(len=65536) :: &
tag = '', &
line = ''
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- vacancy_'//LOCAL_VACANCY_GENERATION_label//' init -+>>>'
write(6,'(a)') ' $Id$'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
maxNinstance = int(count(phase_vacancy == LOCAL_VACANCY_generation_ID),pInt)
if (maxNinstance == 0_pInt) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
allocate(vacancy_generation_sizePostResults(maxNinstance), source=0_pInt)
allocate(vacancy_generation_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
allocate(vacancy_generation_output(maxval(phase_Noutput),maxNinstance))
vacancy_generation_output = ''
allocate(vacancy_generation_outputID(maxval(phase_Noutput),maxNinstance), source=undefined_ID)
allocate(vacancy_generation_Noutput(maxNinstance), source=0_pInt)
allocate(vacancy_generation_aTol(maxNinstance), source=0.0_pReal)
allocate(vacancy_generation_freq(maxNinstance), source=0.0_pReal)
allocate(vacancy_generation_energy(maxNinstance), source=0.0_pReal)
allocate(vacancy_generation_C1(maxNinstance), source=0.0_pReal)
allocate(vacancy_generation_C2(maxNinstance), source=0.0_pReal)
rewind(fileUnit)
phase = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase) ! wind forward to <phase>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next phase section
phase = phase + 1_pInt ! advance phase section counter
cycle ! skip to next line
endif
if (phase > 0_pInt ) then; if (phase_vacancy(phase) == LOCAL_VACANCY_generation_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = phase_vacancyInstance(phase) ! which instance of my vacancy is present phase
positions = IO_stringPos(line,MAXNCHUNKS)
tag = IO_lc(IO_stringValue(line,positions,1_pInt)) ! extract key
select case(tag)
case ('(output)')
select case(IO_lc(IO_stringValue(line,positions,2_pInt)))
case ('vacancy_concentration')
vacancy_generation_Noutput(instance) = vacancy_generation_Noutput(instance) + 1_pInt
vacancy_generation_outputID(vacancy_generation_Noutput(instance),instance) = vacancy_concentration_ID
vacancy_generation_output(vacancy_generation_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,positions,2_pInt))
end select
case ('atol_vacancyGeneration')
vacancy_generation_aTol(instance) = IO_floatValue(line,positions,2_pInt)
case ('vacancy_frequency')
vacancy_generation_freq(instance) = IO_floatValue(line,positions,2_pInt)
case ('vacancy_energy')
vacancy_generation_energy(instance) = IO_floatValue(line,positions,2_pInt)
case ('vacancy_C1')
vacancy_generation_C1(instance) = IO_floatValue(line,positions,2_pInt)
case ('vacancy_C2')
vacancy_generation_C2(instance) = IO_floatValue(line,positions,2_pInt)
end select
endif; endif
enddo parsingFile
initializeInstances: do phase = 1_pInt, size(phase_vacancy)
if (phase_vacancy(phase) == LOCAL_VACANCY_generation_ID) then
NofMyPhase=count(material_phase==phase)
instance = phase_vacancyInstance(phase)
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,vacancy_generation_Noutput(instance)
select case(vacancy_generation_outputID(o,instance))
case(vacancy_concentration_ID)
mySize = 1_pInt
end select
if (mySize > 0_pInt) then ! any meaningful output found
vacancy_generation_sizePostResult(o,instance) = mySize
vacancy_generation_sizePostResults(instance) = vacancy_generation_sizePostResults(instance) + mySize
endif
enddo outputsLoop
! Determine size of state array
sizeDotState = 1_pInt
sizeState = 1_pInt
vacancyState(phase)%sizeState = sizeState
vacancyState(phase)%sizeDotState = sizeDotState
vacancyState(phase)%sizePostResults = vacancy_generation_sizePostResults(instance)
allocate(vacancyState(phase)%aTolState (sizeState), source=0.0_pReal)
allocate(vacancyState(phase)%state0 (sizeState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%partionedState0 (sizeState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%subState0 (sizeState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%state (sizeState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%state_backup (sizeState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%dotState (sizeDotState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%deltaState (sizeDotState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%dotState_backup (sizeDotState,NofMyPhase), source=0.0_pReal)
if (any(numerics_integrator == 1_pInt)) then
allocate(vacancyState(phase)%previousDotState (sizeDotState,NofMyPhase), source=0.0_pReal)
allocate(vacancyState(phase)%previousDotState2 (sizeDotState,NofMyPhase), source=0.0_pReal)
endif
if (any(numerics_integrator == 4_pInt)) &
allocate(vacancyState(phase)%RK4dotState (sizeDotState,NofMyPhase), source=0.0_pReal)
if (any(numerics_integrator == 5_pInt)) &
allocate(vacancyState(phase)%RKCK45dotState (6,sizeDotState,NofMyPhase),source=0.0_pReal)
call vacancy_generation_stateInit(phase,instance)
call vacancy_generation_aTolState(phase,instance)
endif
enddo initializeInstances
end subroutine vacancy_generation_init
!--------------------------------------------------------------------------------------------------
!> @brief sets the relevant NEW state values for a given instance of this vacancy model
!--------------------------------------------------------------------------------------------------
subroutine vacancy_generation_stateInit(phase,instance)
use material, only: &
vacancyState
use lattice, only: &
lattice_equilibriumVacancyConcentration
implicit none
integer(pInt), intent(in) :: instance !< number specifying the instance of the vacancy
integer(pInt), intent(in) :: phase !< number specifying the phase of the vacancy
real(pReal), dimension(vacancyState(phase)%sizeState) :: tempState
tempState(1) = lattice_equilibriumVacancyConcentration(phase)
vacancyState(phase)%state = spread(tempState,2,size(vacancyState(phase)%state(1,:)))
vacancyState(phase)%state0 = vacancyState(phase)%state
vacancyState(phase)%partionedState0 = vacancyState(phase)%state
end subroutine vacancy_generation_stateInit
!--------------------------------------------------------------------------------------------------
!> @brief sets the relevant state values for a given instance of this vacancy model
!--------------------------------------------------------------------------------------------------
subroutine vacancy_generation_aTolState(phase,instance)
use material, only: &
vacancyState
implicit none
integer(pInt), intent(in) :: &
phase, &
instance ! number specifying the current instance of the vacancy
real(pReal), dimension(vacancyState(phase)%sizeState) :: tempTol
tempTol = vacancy_generation_aTol
vacancyState(phase)%aTolState = tempTol
end subroutine vacancy_generation_aTolState
!--------------------------------------------------------------------------------------------------
!> @brief calculates derived quantities from state
!--------------------------------------------------------------------------------------------------
subroutine vacancy_generation_dotState(nSlip, accumulatedSlip, Tstar_v, Temperature, ipc, ip, el)
use lattice, only: &
lattice_massDensity, &
lattice_specificHeat
use material, only: &
mappingConstitutive, &
phase_vacancyInstance, &
vacancyState
use math, only: &
math_Mandel6to33, &
math_trace33
implicit none
integer(pInt), intent(in) :: &
nSlip, &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), dimension(nSlip), intent(in) :: &
accumulatedSlip
real(pReal), intent(in), dimension(6) :: &
Tstar_v !< 2nd Piola Kirchhoff stress tensor (Mandel)
real(pReal), intent(in) :: &
Temperature !< 2nd Piola Kirchhoff stress tensor (Mandel)
real(pReal) :: &
pressure !< 2nd Piola Kirchhoff stress tensor (Mandel)
integer(pInt) :: &
instance, phase, constituent
phase = mappingConstitutive(2,ipc,ip,el)
constituent = mappingConstitutive(1,ipc,ip,el)
instance = phase_vacancyInstance(phase)
pressure = math_trace33(math_Mandel6to33(Tstar_v))
vacancyState(phase)%dotState(1,constituent) = &
vacancy_generation_freq(instance)* &
(1.0_pReal + vacancy_generation_C2(instance)*sum(accumulatedSlip))* &
exp(-(vacancy_generation_energy(instance) - vacancy_generation_C2(instance)*pressure)/ &
(kB*Temperature))
end subroutine vacancy_generation_dotState
!--------------------------------------------------------------------------------------------------
!> @brief returns vacancy concentration based on state layout
!--------------------------------------------------------------------------------------------------
function vacancy_generation_getConcentration(ipc, ip, el)
use material, only: &
mappingConstitutive, &
vacancyState
implicit none
integer(pInt), intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal) :: vacancy_generation_getConcentration
vacancy_generation_getConcentration = &
vacancyState(mappingConstitutive(2,ipc,ip,el))%state(1,mappingConstitutive(1,ipc,ip,el))
end function vacancy_generation_getConcentration
!--------------------------------------------------------------------------------------------------
!> @brief returns temperature based on local damage model state layout
!--------------------------------------------------------------------------------------------------
subroutine vacancy_generation_putConcentration(ipc, ip, el, localVacancyConcentration)
use material, only: &
mappingConstitutive, &
vacancyState
implicit none
integer(pInt), intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
localVacancyConcentration
vacancyState(mappingConstitutive(2,ipc,ip,el))%state(1,mappingConstitutive(1,ipc,ip,el))= &
localVacancyConcentration
end subroutine vacancy_generation_putConcentration
!--------------------------------------------------------------------------------------------------
!> @brief returns generation vacancy diffusion tensor
!--------------------------------------------------------------------------------------------------
function vacancy_generation_getVacancyDiffusion33(nSlip,accumulatedSlip,temperature,ipc,ip,el)
use lattice, only: &
lattice_VacancyDiffusion33
use material, only: &
mappingConstitutive, &
phase_vacancyInstance, &
vacancyState
implicit none
integer(pInt), intent(in) :: &
nSlip, &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
vacancy_generation_getVacancyDiffusion33
real(pReal), dimension(nSlip) :: &
accumulatedSlip
real(pReal) :: &
temperature
integer(pInt) :: &
phase, constituent, instance
phase = mappingConstitutive(2,ipc,ip,el)
constituent = mappingConstitutive(1,ipc,ip,el)
instance = phase_vacancyInstance(phase)
vacancy_generation_getVacancyDiffusion33 = &
lattice_VacancyDiffusion33(1:3,1:3,phase)* &
(1.0_pReal + vacancy_generation_C2(instance)*sum(accumulatedSlip))* &
exp(-vacancy_generation_energy(instance)/(kB*temperature))
end function vacancy_generation_getVacancyDiffusion33
!--------------------------------------------------------------------------------------------------
!> @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