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!--------------------------------------------------------------------------------------------------
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! $Id$
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!--------------------------------------------------------------------------------------------------
!> @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
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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
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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 , &
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vacancy_generation_getVacancyDiffusion33 , &
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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 -+>>>'
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write ( 6 , '(a)' ) ' $Id$'
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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 )
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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 )
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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 )
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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 )
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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 )
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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 )
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
!--------------------------------------------------------------------------------------------------
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subroutine vacancy_generation_dotState ( nSlip , accumulatedSlip , Tstar_v , Temperature , ipc , ip , el )
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use lattice , only : &
lattice_massDensity , &
lattice_specificHeat
use material , only : &
mappingConstitutive , &
phase_vacancyInstance , &
vacancyState
use math , only : &
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math_Mandel6to33 , &
math_trace33
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implicit none
integer ( pInt ) , intent ( in ) :: &
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nSlip , &
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ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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real ( pReal ) , dimension ( nSlip ) , intent ( in ) :: &
accumulatedSlip
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real ( pReal ) , intent ( in ) , dimension ( 6 ) :: &
Tstar_v !< 2nd Piola Kirchhoff stress tensor (Mandel)
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real ( pReal ) , intent ( in ) :: &
Temperature !< 2nd Piola Kirchhoff stress tensor (Mandel)
real ( pReal ) :: &
pressure !< 2nd Piola Kirchhoff stress tensor (Mandel)
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integer ( pInt ) :: &
instance , phase , constituent
phase = mappingConstitutive ( 2 , ipc , ip , el )
constituent = mappingConstitutive ( 1 , ipc , ip , el )
instance = phase_vacancyInstance ( phase )
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pressure = math_trace33 ( math_Mandel6to33 ( Tstar_v ) )
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vacancyState ( phase ) % dotState ( 1 , constituent ) = &
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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 ) )
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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
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!--------------------------------------------------------------------------------------------------
!> @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
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!--------------------------------------------------------------------------------------------------
!> @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
