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SetUpCrystalProps.f90
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SetUpCrystalProps.f90
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!********************************
SUBROUTINE SetUpCrystalProps( )
!********************************
implicit none
!-----------------------------------------------------------------------
! Open files
CALL CrystalOpenIOFiles( )
! Read in neighboring grain info
CALL Read_NBgrain( )
! Read in data
CALL CrystalModelData( )
! Read in Orientation data
CALL CrystalOrientationData( )
! Read in elastic moduli
CALL Read_ElasMod( )
! Initialize some of the arrays
CALL CrystalInitializeArrays( )
! parameters for iterations
CALL CrystalSolverData( )
return
END
!***************************
subroutine Read_NBgrain()
!***************************
use NumType
use workdir
use fileIO
use NbData
implicit none
integer(kind=IKind) :: ICTR, I, K1, K2, J, IPH1, I1, ILine, TotalLine, ip
integer(kind=IKind) :: lenoutdir, lenCoefFile, NPartctf, NumIntctf, Reason,NumNb, Nbtmp(Npart), NumCoef!number of coefficient tensors
character*255 :: filename
real(kind=RKInd) :: tempR(nvec, nsd)
!-----------------------------------------------------------------------
! neighboring info input
DO ip = 1, NPart
READ(NbDataFile, *) Nbtmp
NumNb=minloc(Nbtmp,1)-1
if (.not. allocated(Elset_nb(ip)%NBGID)) then
ALLOCATE( Elset_nb(ip)%NBGID(NumNb))
do i = 1,NumNb
Elset_nb(ip)%NBGID(i)=Nbtmp(i)
end do
Elset_nb(ip)%NNG=NumNb
endif
END DO
! echo neighboring info for debugging
if (debug==1) then
write(FILE_E,*) '-----Neighboring Grain info----- '
DO ip = 1, NPart
write(File_E, '(1000I10)') Elset_nb(ip)%NBGID
write(*,*)
END DO
endif
return
end subroutine Read_NBgrain
!******************************
SUBROUTINE CrystalOpenIOFiles()
!******************************
use NumType
use WorkDir
use FileIO
implicit none
character :: filename1*255, filename2*255, filename3*255, &
filename4*255, filename5*255, filename6*255, &
filename7*255, filename8*255, filename9*255
!-----------------------------------------------------------------------
filename1 = adjustl(trim(outdir))//adjustl(trim(FilePre))//'.xtali'
!filename1 = './'//adjustl(trim(FilePre))//'.xtali'
open(unit=FILE_I, file=filename1, status='unknown',access='sequential')
rewind(FILE_I)
!
filename2 = adjustl(trim(outdir))//adjustl(trim(FilePre))//'.xtale'
!filename2 = './'//adjustl(trim(FilePre))//'.xtale'
open(unit=FILE_E, file=filename2, status='unknown')
rewind(FILE_E)
if (debug==0) write(File_E, *) 'debug=0, nothing written into this file!'
!
filename3 = adjustl(trim(outdir))//adjustl(trim(FilePre))//'.xtalo'
!filename3 = './'//adjustl(trim(FilePre))//'.xtalo'
open(unit=FILE_O, file=filename3, status='unknown')
!
filename4 = adjustl(trim(outdir))//adjustl(trim(textureFile))//'.txti'
!filename4 = './'//adjustl(trim(textureFile))//'.txti'
open(unit=TXT_I, file=filename4, status='unknown',access='sequential')
rewind(TXT_I)
!
filename5 = adjustl(trim(outdir))//adjustl(trim(FilePre))//'.itero'
!filename5 = './'//adjustl(trim(FilePre))//'.itero'
open(unit=iter_O, file=filename5, status='unknown')
rewind(iter_O)
if (iterprint==1) write(iter_O, '(3A12, A20)'), '----KStep----', '----KInc----', '----Iters----', '----errorinfo----'
!
! part number for each phase
filename6 = adjustl(trim(outdir))//adjustl(trim(PhasePart))//'1.dat'
!filename6 = './'//adjustl(trim(PhasePart))//'1.dat'
open(unit=Ph1PartFile, file=filename6, status='unknown')
rewind(Ph1PartFile)
!
filename7 = adjustl(trim(outdir))//adjustl(trim(PhasePart))//'2.dat'
!filename7 = './'//adjustl(trim(PhasePart))//'2.dat'
open(unit=Ph2PartFile, file=filename7, status='unknown')
rewind(Ph2PartFile)
!
filename8 = adjustl(trim(outdir))//'NBgrain.dat'
!filename8 = './'//'NBgrain.dat'
open(unit=NbDataFile, file=filename8, status='unknown')
rewind(NbDataFile)
! echo file path
if (debug==1) then
write(File_E, '(A15, 1x, A55)') 'xtalifile:', filename1
write(File_E, '(A15, 1x, A55)') 'xtalefile:', filename2
write(File_E, '(A15, 1x, A55)') 'xtalofile:', filename3
write(File_E, '(A15, 1x, A55)') 'texturefile:',filename4
write(File_E, '(A15, 1x, A55)') 'iterofile:', filename5
endif
return
END
!*****************************
SUBROUTINE CrystalModelData()
!*****************************
use numtype
use FileIO
USE WorkDir
use PlaPar
use PowerLawBoundPar
implicit none
integer(kind=ikind) :: NPhin,NPartin, CrystalIDin(NPh), iPart, IPh
integer(kind=ikind) :: iline, PartID,numslip
!-----------------------------------------------------------------------
! check the correctness of max number of slip system and number of
! parts per phase defined in the module file
if (maxnumslip .ne. maxval(PhSlip)) call RunTimeError(File_o, 'maxnumslip not equat to max(PhSlip)')
if (NPart .ne. sum(ParPerPh)) call RunTimeError(File_o, 'Numpart is not equal to sum(ParPerPh) ')
! read number of phases, parts and interface partitions
read(FILE_I, *) NPhin, NPartin
if (NPart .ne. NPartin) call RunTimeError(File_o, 'Number of parts from test.xtali is not equal from that the module')
if (NPh .ne. NPhin) call RunTimeError(File_o, 'Number of phases from test.xtali is not equal from that the module')
! echo some data
if (debug==1) write(FILE_E, '(A20, 1x, I8, 1x, A20, 1x, I8)') &
'Phase number:', NPhin, &
'NPart from xtali', NPartin
! read cyrstal ID
read(FILE_I, *) CrystalIDin
! read the partid for phase 1
Plap%CrystalID=0
do iline=1,ParPerPh(1)
read(Ph1PartFile, *) PartID
if(Plap%CrystalID(PartID) .ne. 0) call RunTimeError(File_o, ' Plap%PhID is not initialized to be zero! ')
Plap%CrystalID(PartID)= CrystalIDin(1)
enddo
close(Ph1PartFile)
! read the partid for phase 2
do iline=1,ParPerPh(2)
read(Ph2PartFile, *) PartID
if(Plap%CrystalID(PartID) .ne. 0) call RunTimeError(File_o, ' There is overlap between ph1.dat and ph2.dat ')
Plap%CrystalID(PartID)= CrystalIDin(2)
enddo
close(Ph2PartFile)
! read material parameters
read(FILE_I, *) Plap%h0, Plap%xm, Plap%gam0, Plap%tausi, &
Plap%taus0, Plap%xms, Plap%gamss0, Plap%crss0
read(FILE_I, *) Plap%kbolt
do iPh=1, NPH
read(FILE_I, *) Plap%detF(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%detV(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%ddavg(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%vid(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%burgers(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%sref(iPh,1:Slipsystype(iPh)) !MPa-->Pa
read(FILE_I, *) Plap%sita(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%sita_ref(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%s0ref(iPh,1:Slipsystype(iPh)) !MPa-->Pa
read(FILE_I, *) Plap%k1(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%gref(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%Drag(iPh,1:Slipsystype(iPh)) !MPa-->Pa
read(FILE_I, *) Plap%Href(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%qsub(iPh,1:Slipsystype(iPh))
read(FILE_I, *) Plap%shmu(iPh,1:Slipsystype(iPh)) !MPa-->Pa
read(FILE_I, *) Plap%crss0in(iPh,1:Slipsystype(iPh)) !MPa-->Pa
enddo
! echo the plastic parameters
if (debug==1) write(FILE_E, 1000) Plap%CrystalID(1), NPhin, NPart,&
Plap%h0, Plap%xm, Plap%gam0, Plap%tausi, &
Plap%taus0, Plap%xms, Plap%gamss0, Plap%crss0
if (debug==1) write(FILE_E, 1002) Plap%CrystalID(1),Plap%detF(1,1), Plap%detV(1,1),&
Plap%ddavg(1,1),Plap%vid(1,1),Plap%burgers(1,1),Plap%sref(1,1),Plap%sita(1,1),Plap%sita_ref(1,1),&
Plap%s0ref(1,1),Plap%k1(1,1), Plap%gref(1,1), Plap%Drag(1,1),Plap%Href(1,1), Plap%qsub(1,1), &
Plap%shmu(1,1), Plap%crss0in(1,1)
if (debug==1) write(FILE_E, 1002) Plap%CrystalID(1),Plap%detF(1,2), Plap%detV(1,2),&
Plap%ddavg(1,2),Plap%vid(1,2),Plap%burgers(1,2),Plap%sref(1,2),Plap%sita(1,2),Plap%sita_ref(1,2),&
Plap%s0ref(1,2),Plap%k1(1,2), Plap%gref(1,2), Plap%Drag(1,2),Plap%Href(1,2), Plap%qsub(1,2), &
Plap%shmu(1,2), Plap%crss0in(1,2)
if (debug==1) write(FILE_E, 1003) Plap%CrystalID(2),Plap%detF(2,1), Plap%detV(2,1),&
Plap%ddavg(2,1),Plap%vid(2,1),Plap%burgers(2,1),Plap%sref(2,1),Plap%sita(2,1),Plap%sita_ref(2,1),&
Plap%s0ref(2,1),Plap%k1(2,1), Plap%gref(2,1), Plap%Drag(2,1),Plap%Href(2,1), Plap%qsub(2,1), &
Plap%shmu(2,1), Plap%crss0in(2,1)
! bounds for power law
CALL BoundForArgPowLaw(Plap%xm, PLBP%argmin, PLBP%argmax)
! set up slip systems
do ipart=1,NPart
if (Plap%crystalID(iPart) .eq. kFCC) then
call SetSlipSystemFCC( iPart )
Plap%kappa0(:, iPart)=Plap%crss0in(2,1)
else if (Plap%crystalID(iPart) .eq. kBCC) then
call SetSlipSystemBCC( iPart )
numslip=PhSlip(2)
Plap%kappa0(1:numslip, iPart)=Plap%crss0in(2,1)
else if (Plap%crystalID(iPart) .eq. kHCP) then
call SetSlipSystemHCP( iPart )
Plap%kappa0(1:3, iPart)=Plap%crss0in(1,1)
Plap%kappa0(4:6, iPart)=Plap%crss0in(1,2)
Plap%kappa0(7:12, iPart)=Plap%crss0in(1,3)
Plap%kappa0(13:30, iPart)=Plap%crss0in(1,4)
else
call RunTimeError( FILE_O,'Error: Wrong lattice code number!')
endif
enddo
! formats
1000 format(/'*----- Crystal Plasticity parameters -----*'/, &
7x,' elasticity type = ', i5/, &
7x,' number of phase = ', i5/, &
7x,' number of parts = ', i5/, &
7x,' h0 = ', e12.5/, &
7x,' xm = ', e12.5/, &
7x,' gam0 = ', e12.5/, &
7x,' tausi = ', e12.5/, &
7x,' taus0 = ', e12.5/, &
7x,' xms = ', e12.5/, &
7x,' gamss0 = ', e12.5/, &
7x,' crss0 = ', e12.5/ )
1001 format(/'*----- Crystal Plasticity parameters of phase(2)-----*'/, &
7x,' crystal type = ', i5/, &
7x,' boltz = ', e12.5/, &
7x,' detF = ', e12.5/, &
7x,' detV = ', e12.5/, &
7x,' ddavg = ', e12.5/, &
7x,' vid = ', e12.5/, &
7x,' burger = ', e12.5/, &
7x,' sref = ', e12.5/, &
7x,' sita = ', e12.5/, &
7x,' sita_ref = ', e12.5/, &
7x,' s0ref = ', e12.5/, &
7x,' k1 = ', e12.5/, &
7x,' gref = ', e12.5/, &
7x,' Drag = ', e12.5/, &
7x,' Href = ', e12.5/, &
7x,' qsub = ', e12.5/, &
7x,' shmu = ', e12.5/, &
7x,' crss0in = ', e12.5/)
1002 format(/'*----- Crystal Plasticity parameters of phase(1)-----*'/, &
7x,' crystal type = ', i5/, &
7x,' detF = ', e12.5/, &
7x,' detV = ', e12.5/, &
7x,' ddavg = ', e12.5/, &
7x,' vid = ', e12.5/, &
7x,' burger = ', e12.5/, &
7x,' sref = ', e12.5/, &
7x,' sita = ', e12.5/, &
7x,' sita_ref = ', e12.5/, &
7x,' s0ref = ', e12.5/, &
7x,' k1 = ', e12.5/, &
7x,' gref = ', e12.5/, &
7x,' Drag = ', e12.5/, &
7x,' Href = ', e12.5/, &
7x,' qsub = ', e12.5/, &
7x,' shmu = ', e12.5/, &
7x,' crss0in = ', e12.5/)
1003 format(/'*----- Crystal Plasticity parameters of phase(2)-----*'/, &
7x,' crystal type = ', i5/, &
7x,' detF = ', e12.5/, &
7x,' detV = ', e12.5/, &
7x,' ddavg = ', e12.5/, &
7x,' vid = ', e12.5/, &
7x,' burger = ', e12.5/, &
7x,' sref = ', e12.5/, &
7x,' sita = ', e12.5/, &
7x,' sita_ref = ', e12.5/, &
7x,' s0ref = ', e12.5/, &
7x,' k1 = ', e12.5/, &
7x,' gref = ', e12.5/, &
7x,' Drag = ', e12.5/, &
7x,' Href = ', e12.5/, &
7x,' qsub = ', e12.5/, &
7x,' shmu = ', e12.5/, &
7x,' crss0in = ', e12.5/)
return
END
!************************************
SUBROUTINE CrystalOrientationData( )
!************************************
USE NumType
USE FILEIO
USE WorkDir
USE OriPar
USE SlipGeo
IMPLICIT none
INTEGER iPart, iSlip, i
REAL(KIND=8) :: pi180, EulerMax
REAL(KIND=8) :: sps, cps, sth, cth, sph, cph
INTEGER NumEulerAngle, iidr, iikc
CHARACTER filename*255
!-----------------------------------------------------------------------
! open texture file
filename = adjustl(trim(outdir))//adjustl(trim(textureFile))//'.txti'
!filename = './'//adjustl(trim(textureFile))//'.txti'
open(unit=TXT_I, file=filename, status='unknown', access='sequential')
rewind(TXT_I)
! read number of angles
READ (TXT_I, *) NumEulerAngle
IF (NumEulerAngle .NE. NPart) CALL RunTimeError(FILE_O, 'AssignCrystalODF: NumEulerAngle != NumPart')
! read the flag for angle convention and set some constants
! iikc = 0 : angles input in Kocks convention : (psi,the,phi)
! 1 : angles input in Canova convention : (ph,th,om)
! ph = 90 + phi; th = the; om = 90 - psi
! iidr = 0 : angles input in degrees
! 1 : angles input in radians
READ(TXT_I, *) iikc, iidr
! Euler angles for each partitition
pi180 = 4.0 * datan(1.0d+00)/180.
IF (iidr .eq. 1) pi180=1.0
OriP%Euler=pzero
EulerMax=pzero
IF (debug==1) WRITE(FILE_E,*) 'Euler Angles are:'
DO iPart=1,NPart
READ(TXT_I, *) OriP%Euler(:,iPart)
OriP%Euler(:,iPart)=OriP%Euler(:,iPart)*pi180
if (debug ==1) WRITE(FILE_E,'(3F12.5)') OriP%Euler(:,iPart)
DO i=1,3
IF (EulerMax .LT. abs(OriP%Euler(i,iPart))) EulerMax=abs(OriP%Euler(i,iPart))
END DO
ENDDO
IF (EulerMax .GT. 10) &
CALL RunTimeError(FILE_o,'Check the units of Euler angles to make sure they are in Rad')
CLOSE (TXT_I)
! build rotation matrices C0: {x}_sm = [C0] {x}_cr
DO iPart=1,NPart
CALL AnglesToRotMatrix(OriP%Euler(:,iPart),OriP%gcrot0(:,:,iPart), NSD)
! rotate the slip system into global coordinate system
DO ISlip=1,MaxNumSlip
SlipG%VecM0(:,ISlip, IPart)=MATMUL(OriP%gcrot0(:,:,IPart),SlipG%VecM0(:,ISlip, IPart))
SlipG%VecS0(:,ISlip, IPart)=MATMUL(OriP%gcrot0(:,:,IPart),SlipG%VecS0(:,ISlip, IPart))
CALL OuterProductVec(SlipG%VecS0(:,ISlip, IPart), SlipG%VecM0(:,ISlip, IPart), SlipG%ZTen0(:,:,ISlip,IPart), NSD)
CALL ZTenToVec(SlipG%ZTen0(:,:,ISlip,IPart), SlipG%ZVec0(:, ISlip,IPart),NSD)
ENDDO
if (debug==1 .and. iPart==1) then
WRITE(FILE_E,'(A15, 1x, I5/, 3(5x, F12.5))') 'gcrot0-part-', IPart, OriP%gcrot0(:,:,iPart)
write(FILE_E,*) '-----Slip system in global coordinates----- '
write(FILE_E,*) 'vecS0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecS0(:,:,1)
write(FILE_E,*) 'vecM0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecM0(:,:,1)
write(FILE_E,*) 'ZVec0 of part 1 is:'
write(FILE_E,'(6E12.5)') SlipG%ZVec0(:,:,1)
endif
ENDDO
RETURN
END
!************************************
SUBROUTINE CrystalInitializeArrays()
!************************************
use numtype
use CPVars
use CPVars_n
use oriPar
use SlipGeo
use PlaPar
implicit none
integer(kind=ikind) iPart
!-----------------------------------------------------------------------
! initialize arrays used in XTAL constitutive integration method
CPV% gstress = pzero
CPV% gestran = pzero
CPV% gkappa = pzero
CPV_n% gstress_n = pzero
CPV_n% gestran_n = pzero
CPV_n% gkappa_n = pzero
CPV% gmu = pzero
CPV_n% gmu_n = pzero
CPV% ggamdot = pzero
CPV% gdd_for = 1.0d12
CPV_n% gdd_for_n = 1.0d12
CPV% gdd_revp = pzero
CPV_n% gdd_revp_n = pzero
CPV% gdd_revn = pzero
CPV_n% gdd_revn_n = pzero
CPV% gdd_stressf = pzero
CPV_n% gdd_stressf_n= pzero
CPV% gdd_rev0 = 1.0d12
CPV_n% gdd_rev0_n = 1.0d12
CPV% gdd_deb = 1.0d10
CPV_n% gdd_deb_n = 1.0d10
do iPart = 1, NPart
CPV%gkappa(:, iPart) =Plap%kappa0(:, IPart)
CPV_n%gkappa_n(:, iPart) =Plap%kappa0(:, IPart)
enddo
return
END
!******************************
SUBROUTINE CrystalSolverData()
!******************************
use FILEIO
use IterPar
implicit none
!---------------------------------------------------------------------
! number iterations and tolerance for state iterations
read(FILE_I, *) iterP%maxIterState, iterP%tolerState
! number iterations and tolerance for newton method
read(FILE_I, *) iterP%maxIterNewt, iterP%tolerNewt
! echo input data
if (debug==1) then
write(FILE_E, 1000) iterP%maxIterState, iterP%maxIterNewt, iterP%tolerState, iterP%tolerNewt
end if
! format
1000 format(/'*----- Local Convergence Control Parameters -----*'/,&
7x,' max iters State = ',i5 /, &
7x,' max iters Newton = ',i5 /, &
7x,' tolerance State = ',e12.5 /, &
7x,' tolerance Newton = ',e12.5)
return
END
!***************************************
SUBROUTINE SetSlipSystemBCC(IPart)
!***************************************
use NumType
use SlipGeo
use FileIO
use PlaPar
IMPLICIT NONE
REAL(KIND=8) :: sDOtm
REAL(KIND=8) :: indexM(3,48), indexS(3,48)
REAL(KIND=8) :: InnerProductVec
INTEGER(kind=iKind) :: ISlip,IPart
! Same as Marin's Order
data indexM /0., 1., 1., &
1., 0., 1., &
1., -1., 0., &
0., 1., -1., &
1., 0., 1., &
1., 1., 0., &
0., 1., 1., &
1., 0., -1., &
1., 1., 0., &
0., 1., -1., &
1., 0., -1., &
1., -1., 0., &
-2., 1., 1., &
1., -2., 1., &
1., 1., -2., &
2., 1., 1., &
-1., -2., 1., &
-1., 1., -2., &
-2., -1., 1., &
1., 2., 1., &
1., -1., -2., &
2., -1., 1., &
-1., 2., 1., &
-1., -1., -2., &
3., -1., -2., &
3., -2., -1., &
-1., 3., -2., &
-2., 3., -1., &
-1., -2., 3., &
-2., -1., 3., &
3., 1., 2., &
3., 2., 1., &
1., 3., -2., &
2., 3., -1., &
1., -2., 3., &
2., -1., 3., &
3., 1., -2., &
3., 2., -1., &
1., 3., 2., &
2., 3., 1., &
-1., 2., 3., &
-2., 1., 3., &
3., -1., 2., &
3., -2., 1., &
-1., 3., 2., &
-2., 3., 1., &
1., 2., 3., &
2., 1., 3./
data indexS /1., 1., -1., &
1., 1., -1., &
1., 1., -1., &
1., -1., -1., &
1., -1., -1., &
1., -1., -1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
-1., -1., 1./
!---------------------------------------------------------------------
! echo the slip systems
if (debug==1) then
write(FILE_E,*) 'indexS is:'
write(FILE_E,'(3F10.4)') indexS
write(FILE_E,*) 'indexM is:'
write(FILE_E,'(3F10.4)') indexM
endif
! slip system normals and slip directions: unit vectors for HCP,
! numslip=30 is by default, make changes if necessary
DO ISlip = 1, PhSlip(2)
SlipG%VecS0(:, ISlip, IPart)=indexS(:,ISlip)/DSQRT(DOT_PRODUCT(indexS(:,ISlip), indexS(:,ISlip)))
SlipG%VecM0(:, ISlip, IPart)=indexM(:,ISlip)/DSQRT(DOT_PRODUCT(indexM(:,ISlip), indexM(:,ISlip)))
! check normality of vecS and vecM
sDOtm = DOT_PRODUCT(SlipG%vecS0(:,ISlip,IPart),SlipG%vecM0(:,ISlip,IPart))
if (sDOtm .ge. 1.0d-3) then
write(file_e,*) 'ISlip,sDOTm=',ISlip,sDOTm
CALL RunTimeError(FILE_O,'Normality of vecS and vecM is not satisfied!')
end if
CALL OuterProductVec(SlipG%VecS0(:,iSlip,iPart), &
SlipG%VecM0(:,iSlip,iPart), &
SlipG%zTen0(:,:,iSlip,iPart), NSD)
CALL ZTenToVec(SlipG%ZTen0(:,:,iSlip,iPart), &
SlipG%ZVec0(:,iSlip,iPart),NSD)
ENDDO
! echo the normilized slip system
IF (debug==1) then
write(FILE_E,*) '-----Slip system in HCP----- '
write(FILE_E,*) 'vecS0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecS0(:,:,1)
write(FILE_E,*) 'vecM0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecM0(:,:,1)
ENDIF
RETURN
END
!**********************************
SUBROUTINE SetSlipSystemFCC(iPart)
!**********************************
use NumType
use SlipGeo
use FileIO
use PlaPar
IMPLICIT NONE
REAL(KIND=8) :: sDOtm
REAL(KIND=8) :: indexM(3,12), indexS(3,12)
REAL(KIND=8) :: InnerProductVec
INTEGER(kind=iKind) :: iPart, ISlip
! Same as Marin's Order
data indexM /1., 1., 1., &
1., 1., 1., &
1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., 1., 1., &
-1., -1., 1., &
-1., -1., 1., &
-1., -1., 1., &
1., -1., 1., &
1., -1., 1., &
1., -1., 1./
data indexS /0., 1., -1., &
1., 0., -1., &
1., -1., 0., &
0., 1., -1., &
1., 0., 1., &
1., 1., 0., &
0., 1., 1., &
1., 0., 1., &
1., -1., 0., &
0., 1., 1., &
1., 0., -1., &
1., 1., 0./
!-----------------------------------------------------------------------
! echo the slip systems
if (debug==1) then
write(FILE_E,*) 'indexS is:'
write(FILE_E,'(3F10.4)') indexS
write(FILE_E,*) 'indexM is:'
write(FILE_E,'(3F10.4)') indexM
endif
! slip system normals and slip directions: unit vectors for FCC,
! numslip=12 is by default, make changes IF necessary.
if (debug==1) write(FILE_E,*) 'Plap%kappa0(:,IPart) is assigned!'
DO ISlip = 1, MaxNumSlip
SlipG%VecS0(:, ISlip, IPart)=indexS(:,ISlip)/DSQRT &
(DOT_PRODUCT(indexS(:,ISlip), indexS(:,ISlip)))
SlipG%VecM0(:, ISlip, IPart)=indexM(:,ISlip)/DSQRT &
(DOT_PRODUCT(indexM(:,ISlip), indexM(:,ISlip)))
! check normality of vecS and vecM
sDOtm = DOT_PRODUCT(SlipG%vecS0(:,ISlip,IPart), &
SlipG%vecM0(:,ISlip,IPart))
IF (sDOtm .ne. 0) CALL RunTimeError(FILE_O,'Normality of vecS and vecM is not satisfied!')
CALL OuterProductVec(SlipG%VecS0(:,iSlip,iPart), &
SlipG%VecM0(:,iSlip,iPart), &
SlipG%zTen0(:,:,iSlip,iPart), NSD)
CALL ZTenToVec(SlipG%ZTen0(:,:,iSlip,iPart), &
SlipG%ZVec0(:,iSlip,iPart),NSD)
ENDDO
! echo the normilized slip system
IF (debug==1) then
write(FILE_E,*) '-----Slip system in FCC----- '
write(FILE_E,*) 'vecS0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecS0(:,:,1)
write(FILE_E,*) 'vecM0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecM0(:,:,1)
ENDIF
RETURN
END
!***********************************
SUBROUTINE SetSlipSystemHCP(IPart)
!**********************************
use NumType
use SlipGeo
use FileIO
use PlaPar
IMPLICIT NONE
REAL(KIND=8) :: sDOtm
REAL(KIND=8) :: indexM(3,30), indexS(3,30)
REAL(KIND=8) :: InnerProductVec
INTEGER(kind=iKind) :: ISlip,IPart
! Same as Marin's Order
data indexM /0., 0., 1., &
0., 0., 1., &
0., 0., 1., &
0.5, -0.866, 0., &
0.5, 0.866, 0., &
-1., 0., 0., &
0.439, 0.761, 0.478, &
0.439, -0.761, 0.478, &
-0.439, 0.761, 0.478, &
-0.439, -0.761, 0.478, &
0.8785, 0., 0.478, &
-0.8785, 0., 0.478, &
0.439, 0.761, 0.478, &
0.439, 0.761, 0.478, &
0.439, -0.761, 0.478, &
0.439, -0.761, 0.478, &
-0.439, 0.761, 0.478, &
-0.439, 0.761, 0.478, &
-0.439, -0.761, 0.478, &
-0.439, -0.761, 0.478, &
0.8785, 0., 0.478, &
0.8785, 0., 0.478, &
-0.8785, 0., 0.478, &
-0.8785, 0., 0.478, &
0.7331, 0.42325, 0.53239, &
-0.7331, 0.42325, 0.53239, &
0.7331, -0.42325, 0.53239, &
-0.7331, -0.42325, 0.53239, &
0., 0.8465, 0.53239, &
0., -0.8465, 0.53239/
data indexS /0.866, 0.5, 0., &
0., -1., 0., &
-0.866, 0.5, 0., &
0.866, 0.5, 0., &
-0.866, 0.5, 0., &
0., -1., 0., &
-0.866, 0.5, 0., &
0.866, 0.5, 0., &
-0.866, -0.5, 0., &
0.866, -0.5, 0., &
0., 1., 0., &
0., -1., 0., &
-0.461, -0.266, 0.8465, &
0., -0.5324, 0.8465, &
0., 0.5324, 0.8465, &
-0.461, 0.266, 0.8465, &
0.461, -0.266, 0.8465, &
0., -0.5324, 0.8465, &
0.461, 0.266, 0.8465, &
0., 0.5324, 0.8465, &
-0.461, 0.266, 0.8465, &
-0.461, -0.266, 0.8465, &
0.461, -0.266, 0.8465, &
0.461, 0.266, 0.8465, &
-0.46105, -0.2662, 0.8465, &
0.46105, -0.2662, 0.8465, &
-0.46105, 0.2662, 0.8465, &
0.46105, 0.2662, 0.8465, &
0., -0.5324, 0.8465, &
0., 0.5324, 0.8465/
!-----------------------------------------------------------------------
! echo the slip systems
if (debug==1) then
write(FILE_E,*) 'indexS is:'
write(FILE_E,'(3F10.4)') indexS
write(FILE_E,*) 'indexM is:'
write(FILE_E,'(3F10.4)') indexM
endif
! slip system normals and slip directions: unit vectors for HCP,
! numslip=30 is by default, make changes IF necessary.
DO ISlip = 1, PhSlip(1)
SlipG%VecS0(:, ISlip, IPart)=indexS(:,ISlip)/DSQRT &
(DOT_PRODUCT(indexS(:,ISlip), indexS(:,ISlip)))
SlipG%VecM0(:, ISlip, IPart)=indexM(:,ISlip)/DSQRT &
(DOT_PRODUCT(indexM(:,ISlip), indexM(:,ISlip)))
! check normality of vecS and vecM
sDOtm = DOT_PRODUCT(SlipG%vecS0(:,ISlip,IPart), &
SlipG%vecM0(:,ISlip,IPart))
if (sDOtm .ge. 1.0d-3) then
write(file_e,*) 'ISlip,sDOTm=',ISlip,sDOTm
CALL RunTimeError(FILE_O, 'Normality of vecS and vecM is not satisfied!')
endif
CALL OuterProductVec(SlipG%VecS0(:,iSlip,iPart), &
SlipG%VecM0(:,iSlip,iPart), &
SlipG%zTen0(:,:,iSlip,iPart), NSD)
CALL ZTenToVec(SlipG%ZTen0(:,:,iSlip,iPart), &
SlipG%ZVec0(:,iSlip,iPart),NSD)
IF (debug==1) then
write(file_e, *) 'ISlip,ipart ='
write(file_e, *) ISlip, ipart
write(file_e, *) 'ZVec0='
write(file_e, *) SlipG%ZVec0(:,ISlip,iPart)
ENDIF
ENDDO
! echo the normilized slip system
IF (debug==1) then
write(FILE_E,*) '-----Slip system in HCP----- '
write(FILE_E,*) 'vecS0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecS0(:,:,1)
write(FILE_E,*) 'vecM0 of part 1 is:'
write(FILE_E,'(3F10.4)') SlipG%vecM0(:,:,1)
ENDIF
RETURN
END
!**************************
SUBROUTINE Read_ElasMod( )
!**************************
use ElasMod
use FILEIO
use NumType
use OriPar
use Plapar
use WorkDir
implicit none
character*255 :: filename
real(kind=8) :: elascoef1(5), elascoef2(3)
real(kind=8) :: ELASMOD0(6,6), ELASMOD1(6,6), ELASMOD2(6,6), elasModTmp(6,6), Lijkltemp(6,6)
integer(kind=8) :: i, i1, i2, i3, i4, j1, j2, j3, j4, ii1, ii2, jj1, jj2, ip, mymod, switch(6), ii, jj
real(kind=8) :: sps, cps, sth, cth, sph, cph, crot(nsd,nsd), RotM6x6(6, 6)
!-----------------------------------------------------------------------
switch = (/1,2,3,6,5,4/)
! open elasmod.dat file
filename = adjustl(trim(outdir))//'elasmod.dat'
!filename = './elasmod.dat'
open(unit=225, file=filename, status='unknown', access='sequential')
rewind(225)
! read elastic coefficients: 1st line hcp; 2nd line bcc
read(225,*) elascoef1(:)
read(225,*) elascoef2(:)
! construct elastic moduli
ELASMOD1 = 0.d0
ELASMOD2 = 0.d0
! HCP
DO i=1,2
ELASMOD1(1,i+1) = elasCoef1(i+1)
ELASMOD1(i+1,1) = elasCoef1(i+1)
ELASMOD1(i,i) = elasCoef1(1)
ELASMOD1(i+3,i+3) = elasCoef1(5)
ENDDO
ELASMOD1(2,3) = elasCoef1(3)
ELASMOD1(3,2) = elasCoef1(3)
ELASMOD1(6,6) = 0.5d0*(elasCoef1(1)-elasCoef1(2))
ELASMOD1(3,3) = elasCoef1(4)
!BCC
DO i=1,3
ELASMOD2(i,i) = elasCoef2(1)
ELASMOD2(i+3,i+3) = elasCoef2(3)
ENDDO
ELASMOD2(1,2:3) = elasCoef2(2)
ELASMOD2(2:3,1) = elasCoef2(2)
ELASMOD2(3,2) = elasCoef2(2)
ELASMOD2(2,3) = elasCoef2(2)
! rotate elastic moduli: Bunge's convention
do ip =1,NPart
sps = dsin(OriP%Euler(1,ip))
cps = dcos(OriP%Euler(1,ip))
sth = dsin(OriP%Euler(2,ip))
cth = dcos(OriP%Euler(2,ip))
sph = dsin(OriP%Euler(3,ip))
cph = dcos(OriP%Euler(3,ip))
crot(1,1) = cph*cps - sps * sph * cth
crot(1,2) = -cps * sph - sps * cph * cth
crot(1,3) = sps * sth
crot(2,1) = sps * cph + cps * sph * cth
crot(2,2) = -sps * sph + cps * cph * cth
crot(2,3) = -cps * sth
crot(3,1) = sph * sth
crot(3,2) = cph*sth
crot(3,3) = cth
do JJ1=1,3
J1=mymod(JJ1+1)
J2=mymod(JJ1+2)
do II1=1,3
I1=mymod(II1+1)