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deleted CFPFEM.f90 and crystal.f90 from repository 

adopted mattex.mpie to use lattice_structure  instead of crystal_structure
This commit is contained in:
Franz Roters 2008-04-09 15:35:16 +00:00
parent 12dfbaf6b4
commit d2312e81ff
3 changed files with 1 additions and 977 deletions
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trunk/CPFEM.f90
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@ -1,606 +0,0 @@
!##############################################################
MODULE CPFEM
!##############################################################
! *** CPFEM engine ***
!
use prec, only: pReal,pInt
implicit none
!
! ****************************************************************
! *** General variables for the material behaviour calculation ***
! ****************************************************************
real(pReal), dimension (:,:), allocatable :: CPFEM_Temperature
real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_ffn_bar
real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_ffn1_bar
real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_PK1_bar
real(pReal), dimension (:,:,:,:,:,:),allocatable :: CPFEM_dPdF_bar
real(pReal), dimension (:,:,:), allocatable :: CPFEM_stress_bar
real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_jaco_bar
real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_results
real(pReal), dimension (:,:,:,:,:), allocatable :: CPFEM_Fp_old
real(pReal), dimension (:,:,:,:,:), allocatable :: CPFEM_Fp_new
real(pReal), parameter :: CPFEM_odd_stress = 1e15_pReal, CPFEM_odd_jacobian = 1e50_pReal
integer(pInt) :: CPFEM_Nresults = 4_pInt ! three Euler angles plus volume fraction
logical :: CPFEM_init_done = .false. ! remember if init has been done already
logical :: CPFEM_calc_done = .false. ! remember if first IP has already calced the results
!
CONTAINS
!
!*********************************************************
!*** allocate the arrays defined in module CPFEM ***
!*** and initialize them ***
!*********************************************************
SUBROUTINE CPFEM_init(Temperature)
!
use prec
use math, only: math_EulertoR, math_I3, math_identity2nd
use mesh
use constitutive
!
implicit none
!
real(pReal) Temperature
integer(pInt) e,i,g
!
! *** mpie.marc parameters ***
allocate(CPFEM_Temperature (mesh_maxNips,mesh_NcpElems)) ; CPFEM_Temperature = Temperature
allocate(CPFEM_ffn_bar (3,3,mesh_maxNips,mesh_NcpElems))
forall(e=1:mesh_NcpElems,i=1:mesh_maxNips) CPFEM_ffn_bar(:,:,i,e) = math_I3
allocate(CPFEM_ffn1_bar (3,3,mesh_maxNips,mesh_NcpElems)) ; CPFEM_ffn1_bar = CPFEM_ffn_bar
allocate(CPFEM_PK1_bar (3,3,mesh_maxNips,mesh_NcpElems)) ; CPFEM_PK1_bar = 0.0_pReal
allocate(CPFEM_dPdF_bar(3,3,3,3,mesh_maxNips,mesh_NcpElems)) ; CPFEM_dPdF_bar = 0.0_pReal
allocate(CPFEM_stress_bar(6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_stress_bar = 0.0_pReal
allocate(CPFEM_jaco_bar(6,6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_jaco_bar = 0.0_pReal
!
! *** User defined results !!! MISSING incorporate consti_Nresults ***
allocate(CPFEM_results(CPFEM_Nresults+constitutive_maxNresults,constitutive_maxNgrains,mesh_maxNips,mesh_NcpElems))
CPFEM_results = 0.0_pReal
!
! *** Plastic deformation gradient at (t=t0) and (t=t1) ***
allocate(CPFEM_Fp_new(3,3,constitutive_maxNgrains,mesh_maxNips,mesh_NcpElems)) ; CPFEM_Fp_new = 0.0_pReal
allocate(CPFEM_Fp_old(3,3,constitutive_maxNgrains,mesh_maxNips,mesh_NcpElems))
forall (e=1:mesh_NcpElems,i=1:mesh_maxNips,g=1:constitutive_maxNgrains) &
CPFEM_Fp_old(:,:,g,i,e) = math_EulerToR(constitutive_EulerAngles(:,g,i,e)) ! plastic def gradient reflects init orientation
!
! *** Output to MARC output file ***
write(6,*)
write(6,*) 'CPFEM Initialization'
write(6,*)
write(6,*) 'CPFEM_Temperature: ', shape(CPFEM_Temperature)
write(6,*) 'CPFEM_ffn_bar: ', shape(CPFEM_ffn_bar)
write(6,*) 'CPFEM_ffn1_bar: ', shape(CPFEM_ffn1_bar)
write(6,*) 'CPFEM_PK1_bar: ', shape(CPFEM_PK1_bar)
write(6,*) 'CPFEM_dPdF_bar: ', shape(CPFEM_dPdF_bar)
write(6,*) 'CPFEM_stress_bar: ', shape(CPFEM_stress_bar)
write(6,*) 'CPFEM_jaco_bar: ', shape(CPFEM_jaco_bar)
write(6,*) 'CPFEM_results: ', shape(CPFEM_results)
write(6,*) 'CPFEM_Fp_old: ', shape(CPFEM_Fp_old)
write(6,*) 'CPFEM_Fp_new: ', shape(CPFEM_Fp_new)
write(6,*)
call flush(6)
return
!
END SUBROUTINE
!
!
!***********************************************************************
!*** perform initialization at first call, update variables and ***
!*** call the actual material model ***
!
! CPFEM_mode computation mode (regular, collection, recycle)
! ffn deformation gradient for t=t0
! ffn1 deformation gradient for t=t1
! Temperature temperature
! CPFEM_dt time increment
! CPFEM_en element number
! CPFEM_in intergration point number
! CPFEM_stress stress vector in Mandel notation
! CPFEM_updateJaco flag to initiate computation of Jacobian
! CPFEM_jaco jacobian in Mandel notation
! CPFEM_ngens size of stress strain law
!***********************************************************************
SUBROUTINE CPFEM_general(CPFEM_mode, ffn, ffn1, Temperature, CPFEM_dt,&
CPFEM_en, CPFEM_in, CPFEM_stress, CPFEM_updateJaco, CPFEM_jaco, CPFEM_ngens)
! note: CPFEM_stress = Cauchy stress cs(6) and CPFEM_jaco = Consistent tangent dcs/de
!
use prec, only: pReal,pInt
use FEsolving
use debug
use math, only: math_init, invnrmMandel, math_identity2nd, math_Mandel3333to66,math_Mandel33to6,math_Mandel6to33,math_det3x3,math_I3
use mesh, only: mesh_init,mesh_FEasCP, mesh_NcpElems, FE_Nips, FE_mapElemtype, mesh_element
use crystal, only: crystal_Init
use constitutive, only: constitutive_init,constitutive_state_old,constitutive_state_new,material_Cslip_66
implicit none
!
integer(pInt) CPFEM_en, CPFEM_in, cp_en, CPFEM_ngens, i,j,k,l,m,n, e
real(pReal), dimension (3,3) :: ffn,ffn1,Kirchhoff_bar
real(pReal), dimension (3,3,3,3) :: H_bar
real(pReal), dimension(CPFEM_ngens) :: CPFEM_stress
real(pReal), dimension(CPFEM_ngens,CPFEM_ngens) :: CPFEM_jaco
real(pReal) Temperature,CPFEM_dt,J_inverse
integer(pInt) CPFEM_mode ! 1: regular computation, 2: collection, 3: recycling
logical CPFEM_updateJaco
!
if (.not. CPFEM_init_done) then ! initialization step
! three dimensional stress state check missing?
call math_init()
call mesh_init()
call crystal_init()
call constitutive_init()
call CPFEM_init(Temperature)
CPFEM_init_done = .true.
endif
cp_en = mesh_FEasCP('elem',CPFEM_en)
if (cp_en == 1 .and. CPFEM_in == 1) &
write(6,'(a6,x,i4,x,a4,x,i4,x,a10,x,i2,x,a10,x,i2,x,a10,x,i2)') &
'elem',cp_en,'IP',CPFEM_in,'theInc',theInc,'theCycle',theCycle,'theLovl',theLovl,'mode',CPFEM_mode
select case (CPFEM_mode)
case (2,1) ! regular computation (with aging of results)
if (.not. CPFEM_calc_done) then ! puuh, me needs doing all the work...
write (6,*) 'puuh me needs doing all the work', cp_en
if (CPFEM_mode == 1) then ! age results at start of new increment
CPFEM_Fp_old = CPFEM_Fp_new
constitutive_state_old = constitutive_state_new
write (6,*) '#### aged results'
endif
debug_cutbackDistribution = 0_pInt ! initialize debugging data
debug_InnerLoopDistribution = 0_pInt
debug_OuterLoopDistribution = 0_pInt
do e=1,mesh_NcpElems ! ## this shall be done in a parallel loop in the future ##
do i=1,FE_Nips(mesh_element(2,e)) ! iterate over all IPs of this element's type
debugger = (e==1 .and. i==1) ! switch on debugging for first IP in first element
call CPFEM_MaterialPoint(CPFEM_updateJaco, CPFEM_dt, i, e)
enddo
enddo
call debug_info() ! output of debugging/performance statistics
CPFEM_calc_done = .true. ! now calc is done
endif
! translate from P and dP/dF to CS and dCS/dE
Kirchhoff_bar = matmul(CPFEM_PK1_bar(:,:,CPFEM_in, cp_en),transpose(CPFEM_ffn1_bar(:,:,CPFEM_in, cp_en)))
J_inverse = 1.0_pReal/math_det3x3(CPFEM_ffn1_bar(:,:,CPFEM_in, cp_en))
CPFEM_stress_bar(1:CPFEM_ngens,CPFEM_in,cp_en) = math_Mandel33to6(J_inverse*Kirchhoff_bar)
!
H_bar = 0.0_pReal
forall(i=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) &
H_bar(i,j,k,l) = H_bar(i,j,k,l) + &
(CPFEM_ffn1_bar(j,m,CPFEM_in, cp_en)*CPFEM_ffn1_bar(l,n,CPFEM_in, cp_en)*CPFEM_dPdF_bar(i,m,k,n,CPFEM_in, cp_en) - &
math_I3(j,l)*CPFEM_ffn1_bar(i,m,CPFEM_in, cp_en)*CPFEM_PK1_bar(k,m, CPFEM_in, cp_en)) + &
0.5_pReal*(math_I3(i,k)*Kirchhoff_bar(j,l) + math_I3(j,l)*Kirchhoff_bar(i,k) + &
math_I3(i,l)*Kirchhoff_bar(j,k) + math_I3(j,k)*Kirchhoff_bar(i,l))
CPFEM_jaco_bar(1:CPFEM_ngens,1:CPFEM_ngens,CPFEM_in,cp_en) = math_Mandel3333to66(J_inverse*H_bar)
case (3) ! collect and return odd result
CPFEM_Temperature(CPFEM_in,cp_en) = Temperature
CPFEM_ffn_bar(:,:,CPFEM_in,cp_en) = ffn
CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en) = ffn1
CPFEM_stress_bar(1:CPFEM_ngens,CPFEM_in,cp_en) = CPFEM_odd_stress
CPFEM_jaco_bar(1:CPFEM_ngens,1:CPFEM_ngens,CPFEM_in,cp_en) = CPFEM_odd_jacobian*math_identity2nd(CPFEM_ngens)
CPFEM_calc_done = .false.
case (4) ! do nothing since we can recycle the former results (MARC specialty)
end select
!
! return the local stress and the jacobian from storage
CPFEM_stress(1:CPFEM_ngens) = CPFEM_stress_bar(1:CPFEM_ngens,CPFEM_in,cp_en)
CPFEM_jaco(1:CPFEM_ngens,1:CPFEM_ngens) = CPFEM_jaco_bar(1:CPFEM_ngens,1:CPFEM_ngens,CPFEM_in,cp_en)
if (cp_en == 1 .and. CPFEM_in == 1) write (6,*) 'stress',CPFEM_stress
!
return
!
END SUBROUTINE
!
!**********************************************************
!*** calculate the material point behaviour ***
!**********************************************************
SUBROUTINE CPFEM_MaterialPoint(&
updateJaco,& ! flag to initiate Jacobian updating
CPFEM_dt,& ! Time increment (dt)
CPFEM_in,& ! Integration point number
cp_en) ! Element number
!
use prec, only: pReal,pInt,ijaco,nCutback
use debug
use math, only: math_pDecomposition,math_RtoEuler, inDeg, math_I3, math_invert3x3
use IO, only: IO_error
use mesh, only: mesh_element
use constitutive
implicit none
!
integer(pInt), parameter :: i_now = 1_pInt,i_then = 2_pInt
character(len=128) msg
integer(pInt) cp_en,CPFEM_in,grain,i,max_cutbacks
logical updateJaco,error,cutback,post_flag
real(pReal) CPFEM_dt,dt,t,volfrac,det
real(pReal), dimension(3,3) :: PK1
real(pReal), dimension(3,3,3,3) :: dPdF
real(pReal), dimension(3,3) :: Fe,U,R,deltaFg,invFgthen,invFpnow,Lp
real(pReal), dimension(3,3,2) :: Fg,Fp
real(pReal), dimension(constitutive_maxNstatevars,2) :: state
real(pReal), dimension (:), allocatable :: post_results
!
CPFEM_PK1_bar(:,:,CPFEM_in,cp_en) = 0.0_pReal ! zero out average first PK stress
if (updateJaco) CPFEM_dPdF_bar(:,:,:,:,CPFEM_in,cp_en) = 0.0_pReal ! zero out average consistent tangent
!
! -------------- grain loop -----------------
do grain = 1,texture_Ngrains(mesh_element(4,cp_en))
allocate(post_results(constitutive_Nresults(grain,CPFEM_in,cp_en))) ; post_results = 0.0_pReal
!
i = 0_pInt ! cutback counter
max_cutbacks = 0_pInt ! maximum depth of cut backing
dt = CPFEM_dt
state(:,i_now) = constitutive_state_old(:,grain,CPFEM_in,cp_en)
Fg(:,:,i_now) = CPFEM_ffn_bar(:,:,CPFEM_in,cp_en)
Fp(:,:,i_now) = CPFEM_Fp_old(:,:,grain,CPFEM_in,cp_en)
invFgthen = 0.0_pReal
invFpnow = 0.0_pReal
call math_invert3x3(CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en),invFgthen,det,error)
call math_invert3x3(Fp(:,:,i_now),invFpnow,det,error)
if (dt /= 0.0_pReal) then
Lp = (math_I3-matmul(Fp(:,:,i_now),matmul(invFgthen,matmul(Fg(:,:,i_now),invFpnow))))/dt ! fully plastic initial guess
else
Lp = 0.0_pReal ! fully elastic guess
endif
!
deltaFg = CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en)-CPFEM_ffn_bar(:,:,CPFEM_in,cp_en)
Fg(:,:,i_then) = Fg(:,:,i_now)
Fp(:,:,i_then) = Fp(:,:,i_now)
state(:,i_then) = 0.0_pReal ! state_old as initial guess
t = 0.0_pReal
cutback = .false. ! no cutback has happened so far
msg = ''
if (debugger) then
write(6,*) 'required Fg from FEM'
write(6,'(3(3(f5.3,x),/))') CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en)
write(6,*) 'my Fp_old'
write(6,'(3(3(f5.3,x),/))') CPFEM_Fp_old(:,:,grain,CPFEM_in,cp_en)
write(6,*) 'my Fp_new'
write(6,'(3(3(f5.3,x),/))') CPFEM_Fp_new(:,:,grain,CPFEM_in,cp_en)
write(6,*) 'my state old'
write(6,*) constitutive_state_old(:,grain,CPFEM_in,cp_en)
endif
!
! ------- crystallite integration -----------
do while ((t < CPFEM_dt) .or. (msg /= 'ok'))
!
if (t+dt < CPFEM_dt) then ! intermediate solution
t = t+dt ! next time inc
Fg(:,:,i_then) = Fg(:,:,i_then)+deltaFg ! corresponding Fg
post_flag = .false.
else ! full step solution
t = CPFEM_dt ! final time
Fg(:,:,i_then) = CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en) ! final Fg
post_flag = .true.
endif
!
if (debugger .and. CPFEM_dt > 0.0_pReal) &
write (6,'(a,x,f7.5,x,a,x,f7.5,x,a,i2)') 'calculating from',(t-dt)/CPFEM_dt,'to',t/CPFEM_dt,'for grain',grain
call CPFEM_Crystallite(msg,PK1,dPdF,post_results,post_flag,Lp,Fp(:,:,i_then),Fe,state(:,i_then),&
t,cp_en,CPFEM_in,grain,updateJaco .and. t==CPFEM_dt,&
Fg(:,:,i_then),Fp(:,:,i_now),state(:,i_now))
if (msg == 'ok') then ! solution converged
! if (t == CPFEM_dt) then
! debug_cutbackDistribution(max_cutbacks+1) = debug_cutbackDistribution(max_cutbacks+1)+1
! exit ! reached final "then"
! endif
if (.not. cutback) then ! stable solution at current speed?
dt = 2.0_pReal*dt ! double time-step
i = i-1_pInt ! dec cutback counter
endif
cutback = .false. ! solution in next step does not derive from a cutback
else ! solution not found
if (debugger) write (6,*) msg
i = i+1_pInt ! inc cutback counter
max_cutbacks = max(i,max_cutbacks)
cutback = .true.
if (i > nCutback) then ! limit exceeded?
debug_cutbackDistribution(nCutback+1) = debug_cutbackDistribution(nCutback+1)+1
write(6,'(x,a,x,f10.8,x,a,x,f10.8,x,a,x,i6,x,a,x,i2,x,a,x,i2)') &
'inc fraction:',t/CPFEM_dt,'from',(t-dt)/CPFEM_dt,'element:',cp_en,'IP:',CPFEM_in,'grain:',grain
write(6,*) 'cutback limit --> '//msg
call IO_error(600)
return ! byebye
else
t = t-dt ! rewind time
Fg(:,:,i_then) = Fg(:,:,i_then)-deltaFg ! rewind Fg
dt = 0.5_pReal*dt ! cut time-step in half
deltaFg = 0.5_pReal*deltaFg ! cut Fg-step in half
endif
endif
enddo ! crystallite integration (cutback loop)
debug_cutbackDistribution(max_cutbacks+1) = debug_cutbackDistribution(max_cutbacks+1)+1
!
! update crystallite matrices at t = t1
CPFEM_Fp_new(:,:,grain,CPFEM_in,cp_en) = Fp(:,:,i_then)
constitutive_state_new(:,grain,CPFEM_in,cp_en) = state(:,i_then)
!
! contribute to IP result
volfrac = constitutive_matVolFrac(grain,CPFEM_in,cp_en)*constitutive_texVolFrac(grain,CPFEM_in,cp_en)
CPFEM_PK1_bar(:,:,CPFEM_in,cp_en) = CPFEM_PK1_bar(:,:,CPFEM_in,cp_en)+volfrac*PK1 ! average Cauchy stress
if (updateJaco) CPFEM_dPdF_bar(:,:,:,:,CPFEM_in,cp_en) = CPFEM_dPdF_bar(:,:,:,:,CPFEM_in,cp_en)+volfrac*dPdF ! consistent tangent
!
! update results plotted in MENTAT
call math_pDecomposition(Fe,U,R,error) ! polar decomposition
if (error) then
write(6,*) Fe
write(6,*) 'polar decomposition'
write(6,*) 'Grain: ',grain
write(6,*) 'Integration point: ',CPFEM_in
write(6,*) 'Element: ',mesh_element(1,cp_en)
call IO_error(650)
return
endif
CPFEM_results(1:3,grain,CPFEM_in,cp_en) = math_RtoEuler(transpose(R))*inDeg ! orientation
CPFEM_results(4 ,grain,CPFEM_in,cp_en) = volfrac ! volume fraction of orientation
CPFEM_results(5:4+constitutive_Nresults(grain,CPFEM_in,cp_en),grain,CPFEM_in,cp_en) = post_results
!
deallocate(post_results)
enddo ! grain loop
!
return
!
END SUBROUTINE
!
!********************************************************************
! Calculates the stress for a single component
!********************************************************************
subroutine CPFEM_Crystallite(&
msg,& ! return message
P,& ! first PK stress
dPdF,& ! consistent tangent
post_results,& ! plot results from constitutive model
post_flag,& ! its flag
Lp,& ! guess of plastic velocity gradient
Fp_new,& ! new plastic deformation gradient
Fe_new,& ! new "elastic" deformation gradient
state_new,& ! new state variable array
!
dt,& ! time increment
cp_en,& ! element number
CPFEM_in,& ! integration point number
grain,& ! grain number
updateJaco,& ! boolean to calculate Jacobi matrix
Fg_new,& ! new global deformation gradient
Fp_old,& ! old plastic deformation gradient
state_old) ! old state variable array
!
use prec, only: pReal,pInt,pert_Fg
use debug
use constitutive, only: constitutive_Nstatevars,constitutive_Nresults
use mesh, only: mesh_element
use math, only: math_Mandel6to33,math_Mandel33to6,math_Mandel3333to66,&
math_I3,math_det3x3,math_invert3x3
implicit none
!
character(len=*) msg
logical updateJaco,error,post_flag
integer(pInt) cp_en,CPFEM_in,grain,i,j,k,l,m,n
real(pReal) dt,invJ,det
real(pReal), dimension(3,3) :: Lp,Lp_pert,Fg_old,Fg_new,Fg_pert,Fp_old,Fp_new,invFp_new,Fp_pert,invFp_pert
real(pReal), dimension(3,3) :: Fe_new,Fe_pert,Tstar,tau,P,P_pert,E_pert
real(pReal), dimension(3,3,3,3) :: dPdF
real(pReal), dimension(constitutive_Nstatevars(grain,CPFEM_in,cp_en)) :: state_old,state_new,state_pert
real(pReal), dimension(constitutive_Nresults(grain,CPFEM_in,cp_en)) :: post_results
!
call CPFEM_timeIntegration(msg,Lp,Fp_new,Fe_new,P,state_new,post_results,post_flag, & ! def gradients and PK2 at end of time step
dt,cp_en,CPFEM_in,grain,Fg_new,Fp_old,state_old)
if (msg /= 'ok') return ! solution not reached --> report back
if (updateJaco) then ! consistent tangent using
! numerical perturbation of Fg (D. Tjahjanto Diss p.106)
call math_invert3x3(Fp_new,invFp_new,det,error)
if (error) then
msg = 'inversion of Fp_new'
return
endif
do k=1,3
do l=1,3
Fg_pert = Fg_new ! initialize perturbed Fg
Fg_pert(k,l) = Fg_pert(k,l) + pert_Fg ! perturb single component
Lp_pert = Lp
state_pert = state_new ! initial guess from end of time step
call CPFEM_timeIntegration(msg,Lp_pert,Fp_pert,Fe_pert,P_pert,state_pert,post_results,.false., &
dt,cp_en,CPFEM_in,grain,Fg_pert,Fp_old,state_old)
if (msg /= 'ok') then
msg = 'consistent tangent --> '//msg
return
endif
!
call math_invert3x3(Fp_pert,invFp_pert,det,error)
if (error) then
msg = 'inversion of Fp_pert'
return
endif
!
dPdF(:,:,k,l) = (P_pert-P)/pert_Fg ! constructin the tangent dP_ij/dFg_kl
enddo
enddo
endif
!
return
!
END SUBROUTINE
!
!***********************************************************************
!*** fully-implicit two-level time integration ***
!*** based on a residuum in Lp and intermediate ***
!*** acceleration of the Newton-Raphson correction ***
!***********************************************************************
SUBROUTINE CPFEM_timeIntegration(&
msg,& ! return message
Lpguess,& ! guess of plastic velocity gradient
Fp_new,& ! new plastic deformation gradient
Fe_new,& ! new "elastic" deformation gradient
P,& ! 1nd PK stress (taken as initial guess if /= 0)
state,& ! current microstructure at end of time inc (taken as guess if /= 0)
results,& ! post results from constitutive
wantsConstitutiveResults,& ! its flag
!
dt,& ! time increment
cp_en,& ! element number
CPFEM_in,& ! integration point number
grain,& ! grain number
Fg_new,& ! new total def gradient
Fp_old,& ! former plastic def gradient
state_old) ! former microstructure
!
use prec
use debug
use mesh, only: mesh_element
use constitutive, only: constitutive_Nstatevars,&
constitutive_homogenizedC,constitutive_dotState,constitutive_LpAndItsTangent,&
constitutive_Nresults,constitutive_Microstructure,constitutive_post_results
use math
implicit none
!
character(len=*) msg
logical failed,wantsConstitutiveResults
integer(pInt) cp_en, CPFEM_in, grain
integer(pInt) iOuter,iInner,dummy, i,j,k,l,m,n
real(pReal) dt, det, p_hydro, leapfrog,maxleap
real(pReal), dimension(6) :: Tstar_v
real(pReal), dimension(9,9) :: dLp,dTdLp,dRdLp,invdRdLp,eye2
real(pReal), dimension(6,6) :: C_66
real(pReal), dimension(3,3) :: Fg_new,invFg_new,Fp_new,invFp_new,Fp_old,invFp_old,Fe_new,Fe_old
real(pReal), dimension(3,3) :: P,Tstar
real(pReal), dimension(3,3) :: Lp,Lpguess,Lpguess_old,Rinner,Rinner_old,A,B,BT,AB,BTA
real(pReal), dimension(3,3,3,3) :: C
real(pReal), dimension(constitutive_Nstatevars(grain, CPFEM_in, cp_en)) :: state_old,state,ROuter
real(pReal), dimension(constitutive_Nresults(grain,CPFEM_in,cp_en)) :: results
!
msg = 'ok' ! error-free so far
eye2 = math_identity2nd(9)
call math_invert3x3(Fp_old,invFp_old,det,failed) ! inversion of Fp_old
if (failed) then
msg = 'inversion Fp_old'
return
endif
call math_invert3x3(Fg_new,invFg_new,det,failed) ! inversion of Fg_new
if (failed) then
msg = 'inversion Fg_new'
return
endif
!
Fe_old = matmul(Fg_new,invFp_old)
A = matmul(transpose(Fe_old), Fe_old)
!
if (all(state == 0.0_pReal)) state = state_old ! former state guessed, if none specified
iOuter = 0_pInt ! outer counter
!
!
Outer: do ! outer iteration: State
iOuter = iOuter+1
if (iOuter > nOuter) then
msg = 'limit Outer iteration'
debug_OuterLoopDistribution(nOuter) = debug_OuterLoopDistribution(nOuter)+1
return
endif
call constitutive_Microstructure(state,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en)
C_66 = constitutive_HomogenizedC(state, grain, CPFEM_in, cp_en)
C = math_Mandel66to3333(C_66) ! 4th rank elasticity tensor
!
iInner = 0_pInt
leapfrog = 1.0_pReal ! correction as suggested by invdRdLp-step
maxleap = 1024.0_pReal ! preassign maximum acceleration level
!
Inner: do ! inner iteration: Lp
iInner = iInner+1
if (iInner > nInner) then ! too many loops required
msg = 'limit Inner iteration'
debug_InnerLoopDistribution(nInner) = debug_InnerLoopDistribution(nInner)+1
return
endif
B = math_i3 - dt*Lpguess
BT = transpose(B)
AB = matmul(A,B)
BTA = matmul(BT,A)
Tstar_v = 0.5_pReal*matmul(C_66,math_mandel33to6(matmul(BT,AB)-math_I3))
Tstar = math_Mandel6to33(Tstar_v)
p_hydro=(Tstar_v(1)+Tstar_v(2)+Tstar_v(3))/3.0_pReal
forall(i=1:3) Tstar_v(i) = Tstar_v(i)-p_hydro ! subtract hydrostatic pressure
call constitutive_LpAndItsTangent(Lp,dLp, &
Tstar_v,state,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en)
Rinner = Lpguess - Lp ! update current residuum
if ((maxval(abs(Rinner)) < abstol_Inner) .or. &
(any(abs(dt*Lpguess) > relevantStrain) .and. &
maxval(abs(Rinner/Lpguess),abs(dt*Lpguess) > relevantStrain) < reltol_Inner)) &
exit Inner
!
! check for acceleration/deceleration in Newton--Raphson correction
if (leapfrog > 1.0_pReal .and. &
(sum(Rinner*Rinner) > sum(Rinner_old*Rinner_old) .or. & ! worse residuum
sum(Rinner*Rinner_old) < 0.0_pReal)) then ! residuum changed sign (overshoot)
maxleap = 0.5_pReal * leapfrog ! limit next acceleration
leapfrog = 1.0_pReal ! grinding halt
else ! better residuum
dTdLp = 0.0_pReal ! calc dT/dLp
forall (i=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) &
dTdLp(3*(i-1)+j,3*(k-1)+l) = dTdLp(3*(i-1)+j,3*(k-1)+l) + &
C(i,j,l,n)*AB(k,n)+C(i,j,m,l)*BTA(m,k)
dTdLp = -0.5_pReal*dt*dTdLp
dRdLp = eye2 - matmul(dLp,dTdLp) ! calc dR/dLp
invdRdLp = 0.0_pReal
call math_invert(9,dRdLp,invdRdLp,dummy,failed) ! invert dR/dLp --> dLp/dR
if (failed) then
msg = 'inversion dR/dLp'
if (debugger) then
write (6,*) msg
write (6,*) 'dRdLp',dRdLp
write (6,*) 'state',state
write (6,*) 'Lpguess',Lpguess
write (6,*) 'Tstar',Tstar_v
endif
return
endif
!
Rinner_old = Rinner ! remember current residuum
Lpguess_old = Lpguess ! remember current Lp guess
if (iInner > 1 .and. leapfrog < maxleap) leapfrog = 2.0_pReal * leapfrog ! accelerate
endif
!
Lpguess = Lpguess_old ! start from current guess
Rinner = Rinner_old ! use current residuum
forall (i=1:3,j=1:3,k=1:3,l=1:3) & ! leapfrog to updated Lpguess
Lpguess(i,j) = Lpguess(i,j) - leapfrog*invdRdLp(3*(i-1)+j,3*(k-1)+l)*Rinner(k,l)
enddo Inner
!
debug_InnerLoopDistribution(iInner) = debug_InnerLoopDistribution(iInner)+1
ROuter = state - state_old - &
dt*constitutive_dotState(Tstar_v,state,CPFEM_Temperature(CPFEM_in,cp_en),&
grain,CPFEM_in,cp_en) ! residuum from evolution of microstructure
state = state - ROuter ! update of microstructure
if (maxval(abs(Router/state),state /= 0.0_pReal) < reltol_Outer) exit Outer
enddo Outer
!
debug_OuterLoopDistribution(iOuter) = debug_OuterLoopDistribution(iOuter)+1
invFp_new = matmul(invFp_old,B)
call math_invert3x3(invFp_new,Fp_new,det,failed)
if (failed) then
msg = 'inversion Fp_new'
return
endif
!
if (wantsConstitutiveResults) then ! get the post_results upon request
results = 0.0_pReal
results = constitutive_post_results(Tstar_v,state,dt,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en)
endif
!
Fp_new = Fp_new*det**(1.0_pReal/3.0_pReal) ! regularize Fp by det = det(InvFp_new) !!
Fe_new = matmul(Fg_new,invFp_new) ! calc resulting Fe
forall (i=1:3) Tstar_v(i) = Tstar_v(i)+p_hydro ! add hydrostatic component back
P = matmul(Fe_new,matmul(Tstar,transpose(invFp_new))) ! first PK stress
!
return
!
END SUBROUTINE
!
END MODULE
!##############################################################

370
trunk/crystal.f90
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@ -1,370 +0,0 @@
!************************************
!* Module: CRYSTAL *
!************************************
!* contains: *
!* - Crystal structure definition *
!* - Slip system definition *
!* - Schmid matrices calculation *
!************************************
MODULE crystal
!*** Include other modules ***
use prec, only: pReal,pInt
implicit none
!************************************
!* Crystal structures *
!************************************
!* Number of crystal structures (1-FCC,2-BCC,3-HCP)
integer(pInt), parameter :: crystal_MaxCrystalStructure = 3
!* Total number of slip systems per crystal structure
!* (has to be changed according the definition of slip systems)
integer(pInt), dimension(crystal_MaxCrystalStructure), parameter :: crystal_MaxNslipOfStructure = &
reshape((/12,48,12/),(/crystal_MaxCrystalStructure/))
!* Total number of twin systems per crystal structure
!* (has to be changed according the definition of twin systems)
integer(pInt), dimension(crystal_MaxCrystalStructure), parameter :: crystal_MaxNtwinOfStructure = &
reshape((/12,12,6/),(/crystal_MaxCrystalStructure/))
!* Maximum number of slip systems over crystal structures
integer(pInt), parameter :: crystal_MaxMaxNslipOfStructure = 48
!* Maximum number of twin systems over crystal structures
integer(pInt), parameter :: crystal_MaxMaxNtwinOfStructure = 12
!* Slip direction, slip normales and Schmid matrices
real(pReal), dimension(3,3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_Sslip
real(pReal), dimension(6,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_Sslip_v
real(pReal), dimension(3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_sn
real(pReal), dimension(3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_sd
real(pReal), dimension(3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_st
!* twin direction, twin normales, Schmid matrices and transformation matrices
real(pReal), dimension(3,3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_Stwin
real(pReal), dimension(6,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_Stwin_v
real(pReal), dimension(3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_tn
real(pReal), dimension(3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_td
real(pReal), dimension(3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_tt
real(pReal), dimension(3,3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_Qtwin
real(pReal), dimension(crystal_MaxCrystalStructure), parameter :: crystal_TwinShear = &
reshape((/0.7071067812,0.7071067812,0.7071067812/),(/crystal_MaxCrystalStructure/)) ! Depends surely on c/a ratio for HCP
!* Slip_slip interaction matrices
integer(pInt), dimension(crystal_MaxMaxNslipOfStructure,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: &
crystal_SlipIntType
!* Twin-twin interaction matrices
integer(pInt), dimension(crystal_MaxMaxNtwinOfStructure,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: &
crystal_TwinIntType
!*** Slip systems for FCC structures (1) ***
!* System {111}<110> Sort according Eisenlohr&Hantcherli
data crystal_sd(:, 1,1)/ 0, 1,-1/ ; data crystal_sn(:, 1,1)/ 1, 1, 1/
data crystal_sd(:, 2,1)/-1, 0, 1/ ; data crystal_sn(:, 2,1)/ 1, 1, 1/
data crystal_sd(:, 3,1)/ 1,-1, 0/ ; data crystal_sn(:, 3,1)/ 1, 1, 1/
data crystal_sd(:, 4,1)/ 0,-1,-1/ ; data crystal_sn(:, 4,1)/-1,-1, 1/
data crystal_sd(:, 5,1)/ 1, 0, 1/ ; data crystal_sn(:, 5,1)/-1,-1, 1/
data crystal_sd(:, 6,1)/-1, 1, 0/ ; data crystal_sn(:, 6,1)/-1,-1, 1/
data crystal_sd(:, 7,1)/ 0,-1, 1/ ; data crystal_sn(:, 7,1)/ 1,-1,-1/
data crystal_sd(:, 8,1)/-1, 0,-1/ ; data crystal_sn(:, 8,1)/ 1,-1,-1/
data crystal_sd(:, 9,1)/ 1, 1, 0/ ; data crystal_sn(:, 9,1)/ 1,-1,-1/
data crystal_sd(:,10,1)/ 0, 1, 1/ ; data crystal_sn(:,10,1)/-1, 1,-1/
data crystal_sd(:,11,1)/ 1, 0,-1/ ; data crystal_sn(:,11,1)/-1, 1,-1/
data crystal_sd(:,12,1)/-1,-1, 0/ ; data crystal_sn(:,12,1)/-1, 1,-1/
!*** Twin systems for FCC structures (1) ***
!* System {111}<112> Sort according Eisenlohr&Hantcherli
data crystal_td(:, 1,1)/-2, 1, 1/ ; data crystal_tn(:, 1,1)/ 1, 1, 1/
data crystal_td(:, 2,1)/ 1,-2, 1/ ; data crystal_tn(:, 2,1)/ 1, 1, 1/
data crystal_td(:, 3,1)/ 1, 1,-2/ ; data crystal_tn(:, 3,1)/ 1, 1, 1/
data crystal_td(:, 4,1)/ 2,-1, 1/ ; data crystal_tn(:, 4,1)/-1,-1, 1/
data crystal_td(:, 5,1)/-1, 2, 1/ ; data crystal_tn(:, 5,1)/-1,-1, 1/
data crystal_td(:, 6,1)/-1,-1,-2/ ; data crystal_tn(:, 6,1)/-1,-1, 1/
data crystal_td(:, 7,1)/-2,-1,-1/ ; data crystal_tn(:, 7,1)/ 1,-1,-1/
data crystal_td(:, 8,1)/ 1, 2,-1/ ; data crystal_tn(:, 8,1)/ 1,-1,-1/
data crystal_td(:, 9,1)/ 1,-1, 2/ ; data crystal_tn(:, 9,1)/ 1,-1,-1/
data crystal_td(:,10,1)/ 2, 1,-1/ ; data crystal_tn(:,10,1)/-1, 1,-1/
data crystal_td(:,11,1)/-1,-2,-1/ ; data crystal_tn(:,11,1)/-1, 1,-1/
data crystal_td(:,12,1)/-1, 1, 2/ ; data crystal_tn(:,12,1)/-1, 1,-1/
!*** Slip-Slip interactions for FCC structures (1) ***
data crystal_SlipIntType( 1,1:crystal_MaxNslipOfStructure(1),1)/1,2,2,4,6,5,3,5,5,4,5,6/
data crystal_SlipIntType( 2,1:crystal_MaxNslipOfStructure(1),1)/2,1,2,6,4,5,5,4,6,5,3,5/
data crystal_SlipIntType( 3,1:crystal_MaxNslipOfStructure(1),1)/2,2,1,5,5,3,5,6,4,6,5,4/
data crystal_SlipIntType( 4,1:crystal_MaxNslipOfStructure(1),1)/4,6,5,1,2,2,4,5,6,3,5,5/
data crystal_SlipIntType( 5,1:crystal_MaxNslipOfStructure(1),1)/6,4,5,2,1,2,5,3,5,5,4,6/
data crystal_SlipIntType( 6,1:crystal_MaxNslipOfStructure(1),1)/5,5,3,2,2,1,6,5,4,5,6,4/
data crystal_SlipIntType( 7,1:crystal_MaxNslipOfStructure(1),1)/3,5,5,4,5,6,1,2,2,4,6,5/
data crystal_SlipIntType( 8,1:crystal_MaxNslipOfStructure(1),1)/5,4,6,5,3,5,2,1,2,6,4,5/
data crystal_SlipIntType( 9,1:crystal_MaxNslipOfStructure(1),1)/5,6,4,6,5,4,2,2,1,5,5,3/
data crystal_SlipIntType(10,1:crystal_MaxNslipOfStructure(1),1)/4,5,6,3,5,5,4,6,5,1,2,2/
data crystal_SlipIntType(11,1:crystal_MaxNslipOfStructure(1),1)/5,3,5,5,4,6,6,4,5,2,1,2/
data crystal_SlipIntType(12,1:crystal_MaxNslipOfStructure(1),1)/6,5,4,5,6,4,5,5,3,2,2,1/
!*** Twin-Twin interactions for FCC structures (1) ***
data crystal_TwinIntType( 1,1:crystal_MaxNtwinOfStructure(1),1)/0,0,0,1,1,1,1,1,1,1,1,1/
data crystal_TwinIntType( 2,1:crystal_MaxNtwinOfStructure(1),1)/0,0,0,1,1,1,1,1,1,1,1,1/
data crystal_TwinIntType( 3,1:crystal_MaxNtwinOfStructure(1),1)/0,0,0,1,1,1,1,1,1,1,1,1/
data crystal_TwinIntType( 4,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,0,0,0,1,1,1,1,1,1/
data crystal_TwinIntType( 5,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,0,0,0,1,1,1,1,1,1/
data crystal_TwinIntType( 6,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,0,0,0,1,1,1,1,1,1/
data crystal_TwinIntType( 7,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,0,0,0,1,1,1/
data crystal_TwinIntType( 8,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,0,0,0,1,1,1/
data crystal_TwinIntType( 9,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,0,0,0,1,1,1/
data crystal_TwinIntType(10,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,1,1,1,0,0,0/
data crystal_TwinIntType(11,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,1,1,1,0,0,0/
data crystal_TwinIntType(12,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,1,1,1,0,0,0/
!*** Slip systems for BCC structures (2) ***
!* System {110}<111>
!* Sort?
data crystal_sd(:, 1,2)/ 1,-1, 1/ ; data crystal_sn(:, 1,2)/ 0, 1, 1/
data crystal_sd(:, 2,2)/-1,-1, 1/ ; data crystal_sn(:, 2,2)/ 0, 1, 1/
data crystal_sd(:, 3,2)/ 1, 1, 1/ ; data crystal_sn(:, 3,2)/ 0,-1, 1/
data crystal_sd(:, 4,2)/-1, 1, 1/ ; data crystal_sn(:, 4,2)/ 0,-1, 1/
data crystal_sd(:, 5,2)/-1, 1, 1/ ; data crystal_sn(:, 5,2)/ 1, 0, 1/
data crystal_sd(:, 6,2)/-1,-1, 1/ ; data crystal_sn(:, 6,2)/ 1, 0, 1/
data crystal_sd(:, 7,2)/ 1, 1, 1/ ; data crystal_sn(:, 7,2)/-1, 0, 1/
data crystal_sd(:, 8,2)/ 1,-1, 1/ ; data crystal_sn(:, 8,2)/-1, 0, 1/
data crystal_sd(:, 9,2)/-1, 1, 1/ ; data crystal_sn(:, 9,2)/ 1, 1, 0/
data crystal_sd(:,10,2)/-1, 1,-1/ ; data crystal_sn(:,10,2)/ 1, 1, 0/
data crystal_sd(:,11,2)/ 1, 1, 1/ ; data crystal_sn(:,11,2)/-1, 1, 0/
data crystal_sd(:,12,2)/ 1, 1,-1/ ; data crystal_sn(:,12,2)/-1, 1, 0/
!* System {112}<111>
!* Sort?
data crystal_sd(:,13,2)/-1, 1, 1/ ; data crystal_sn(:,13,2)/ 2, 1, 1/
data crystal_sd(:,14,2)/ 1, 1, 1/ ; data crystal_sn(:,14,2)/-2, 1, 1/
data crystal_sd(:,15,2)/ 1, 1,-1/ ; data crystal_sn(:,15,2)/ 2,-1, 1/
data crystal_sd(:,16,2)/ 1,-1, 1/ ; data crystal_sn(:,16,2)/ 2, 1,-1/
data crystal_sd(:,17,2)/ 1,-1, 1/ ; data crystal_sn(:,17,2)/ 1, 2, 1/
data crystal_sd(:,18,2)/ 1, 1,-1/ ; data crystal_sn(:,18,2)/-1, 2, 1/
data crystal_sd(:,19,2)/ 1, 1, 1/ ; data crystal_sn(:,19,2)/ 1,-2, 1/
data crystal_sd(:,20,2)/-1, 1, 1/ ; data crystal_sn(:,20,2)/ 1, 2,-1/
data crystal_sd(:,21,2)/ 1, 1,-1/ ; data crystal_sn(:,21,2)/ 1, 1, 2/
data crystal_sd(:,22,2)/ 1,-1, 1/ ; data crystal_sn(:,22,2)/-1, 1, 2/
data crystal_sd(:,23,2)/-1, 1, 1/ ; data crystal_sn(:,23,2)/ 1,-1, 2/
data crystal_sd(:,24,2)/ 1, 1, 1/ ; data crystal_sn(:,24,2)/ 1, 1,-2/
!* System {123}<111>
!* Sort?
data crystal_sd(:,25,2)/ 1, 1,-1/ ; data crystal_sn(:,25,2)/ 1, 2, 3/
data crystal_sd(:,26,2)/ 1,-1, 1/ ; data crystal_sn(:,26,2)/-1, 2, 3/
data crystal_sd(:,27,2)/-1, 1, 1/ ; data crystal_sn(:,27,2)/ 1,-2, 3/
data crystal_sd(:,28,2)/ 1, 1, 1/ ; data crystal_sn(:,28,2)/ 1, 2,-3/
data crystal_sd(:,29,2)/ 1,-1, 1/ ; data crystal_sn(:,29,2)/ 1, 3, 2/
data crystal_sd(:,30,2)/ 1, 1,-1/ ; data crystal_sn(:,30,2)/-1, 3, 2/
data crystal_sd(:,31,2)/ 1, 1, 1/ ; data crystal_sn(:,31,2)/ 1,-3, 2/
data crystal_sd(:,32,2)/-1, 1, 1/ ; data crystal_sn(:,32,2)/ 1, 3,-2/
data crystal_sd(:,33,2)/ 1, 1,-1/ ; data crystal_sn(:,33,2)/ 2, 1, 3/
data crystal_sd(:,34,2)/ 1,-1, 1/ ; data crystal_sn(:,34,2)/-2, 1, 3/
data crystal_sd(:,35,2)/-1, 1, 1/ ; data crystal_sn(:,35,2)/ 2,-1, 3/
data crystal_sd(:,36,2)/ 1, 1, 1/ ; data crystal_sn(:,36,2)/ 2, 1,-3/
data crystal_sd(:,37,2)/ 1,-1, 1/ ; data crystal_sn(:,37,2)/ 2, 3, 1/
data crystal_sd(:,38,2)/ 1, 1,-1/ ; data crystal_sn(:,38,2)/-2, 3, 1/
data crystal_sd(:,39,2)/ 1, 1, 1/ ; data crystal_sn(:,39,2)/ 2,-3, 1/
data crystal_sd(:,40,2)/-1, 1, 1/ ; data crystal_sn(:,40,2)/ 2, 3,-1/
data crystal_sd(:,41,2)/-1, 1, 1/ ; data crystal_sn(:,41,2)/ 3, 1, 2/
data crystal_sd(:,42,2)/ 1, 1, 1/ ; data crystal_sn(:,42,2)/-3, 1, 2/
data crystal_sd(:,43,2)/ 1, 1,-1/ ; data crystal_sn(:,43,2)/ 3,-1, 2/
data crystal_sd(:,44,2)/ 1,-1, 1/ ; data crystal_sn(:,44,2)/ 3, 1,-2/
data crystal_sd(:,45,2)/-1, 1, 1/ ; data crystal_sn(:,45,2)/ 3, 2, 1/
data crystal_sd(:,46,2)/ 1, 1, 1/ ; data crystal_sn(:,46,2)/-3, 2, 1/
data crystal_sd(:,47,2)/ 1, 1,-1/ ; data crystal_sn(:,47,2)/ 3,-2, 1/
data crystal_sd(:,48,2)/ 1,-1, 1/ ; data crystal_sn(:,48,2)/ 3, 2,-1/
!*** Twin systems for BCC structures (2) ***
!* System {112}<111>
!* Sort?
!* MISSING: not implemented yet
!*** Slip-Slip interactions for BCC structures (2) ***
data crystal_SlipIntType( 1,:,2)/1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 2,:,2)/2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 3,:,2)/2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 4,:,2)/2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 5,:,2)/2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 6,:,2)/2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 7,:,2)/2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 8,:,2)/2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 9,:,2)/2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(10,:,2)/2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(11,:,2)/2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(12,:,2)/2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(13,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(14,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(15,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(16,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(17,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(18,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(19,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(20,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(21,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(22,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(23,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(24,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(25,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(26,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(27,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(28,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(29,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(30,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(31,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(32,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(33,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(34,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(35,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(36,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(37,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(38,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(39,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(40,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2/
data crystal_SlipIntType(41,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2/
data crystal_SlipIntType(42,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2/
data crystal_SlipIntType(43,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2/
data crystal_SlipIntType(44,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2/
data crystal_SlipIntType(45,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2/
data crystal_SlipIntType(46,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2/
data crystal_SlipIntType(47,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2/
data crystal_SlipIntType(48,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1/
!*** Twin-twin interactions for BCC structures (2) ***
! MISSING: not implemented yet
!*** Slip systems for HCP structures (3) ***
!* Basal systems {0001}<1120> (independent of c/a-ratio)
!* 1- (0 0 0 1)[-2 1 1 0]
!* 2- (0 0 0 1)[ 1 -2 1 0]
!* 3- (0 0 0 1)[ 1 1 -2 0]
!* Plane (hkil)->(hkl)
!* Direction [uvtw]->[(u-t) (v-t) w]
!* Automatical transformation from Bravais to Miller
!* not done for the moment
!* Sort?
data crystal_sd(:, 1,3)/-1, 0, 0/ ; data crystal_sn(:, 1,3)/ 0, 0, 1/
data crystal_sd(:, 2,3)/ 0,-1, 0/ ; data crystal_sn(:, 2,3)/ 0, 0, 1/
data crystal_sd(:, 3,3)/ 1, 1, 0/ ; data crystal_sn(:, 3,3)/ 0, 0, 1/
!* 1st type prismatic systems {1010}<1120> (independent of c/a-ratio)
!* 1- ( 0 1 -1 0)[-2 1 1 0]
!* 2- ( 1 0 -1 0)[ 1 -2 1 0]
!* 3- (-1 1 0 0)[ 1 1 -2 0]
!* Sort?
data crystal_sd(:, 4,3)/-1, 0, 0/ ; data crystal_sn(:, 4,3)/ 0, 1, 0/
data crystal_sd(:, 5,3)/ 0,-1, 0/ ; data crystal_sn(:, 5,3)/ 1, 0, 0/
data crystal_sd(:, 6,3)/ 1, 1, 0/ ; data crystal_sn(:, 6,3)/-1, 1, 0/
!* 1st type 1st order pyramidal systems {1011}<1120>
!* plane normales depend on the c/a-ratio
!* 1- ( 0 -1 1 1)[-2 1 1 0]
!* 2- ( 0 1 -1 1)[-2 1 1 0]
!* 3- (-1 0 1 1)[ 1 -2 1 0]
!* 4- ( 1 0 -1 1)[ 1 -2 1 0]
!* 5- (-1 1 0 1)[ 1 1 -2 0]
!* 6- ( 1 -1 0 1)[ 1 1 -2 0]
!* Sort?
data crystal_sd(:, 7,3)/-1, 0, 0/ ; data crystal_sn(:, 7,3)/ 0,-1, 1/
data crystal_sd(:, 8,3)/ 0,-1, 0/ ; data crystal_sn(:, 8,3)/ 0, 1, 1/
data crystal_sd(:, 9,3)/ 1, 1, 0/ ; data crystal_sn(:, 9,3)/-1, 0, 1/
data crystal_sd(:,10,3)/-1, 0, 0/ ; data crystal_sn(:,10,3)/ 1, 0, 1/
data crystal_sd(:,11,3)/ 0,-1, 0/ ; data crystal_sn(:,11,3)/-1, 1, 1/
data crystal_sd(:,12,3)/ 1, 1, 0/ ; data crystal_sn(:,12,3)/ 1,-1, 1/
!*** Twin systems for HCP structures (3) ***
!* System {1012}<1011>
!* Sort?
!* MISSING: not implemented yet
!*** Slip-Slip interactions for HCP structures (3) ***
data crystal_SlipIntType( 1,1:crystal_MaxNslipOfStructure(3),3)/1,2,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 2,1:crystal_MaxNslipOfStructure(3),3)/2,1,2,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 3,1:crystal_MaxNslipOfStructure(3),3)/2,2,1,2,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 4,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,1,2,2,2,2,2,2,2,2/
data crystal_SlipIntType( 5,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,1,2,2,2,2,2,2,2/
data crystal_SlipIntType( 6,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,1,2,2,2,2,2,2/
data crystal_SlipIntType( 7,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,1,2,2,2,2,2/
data crystal_SlipIntType( 8,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,1,2,2,2,2/
data crystal_SlipIntType( 9,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,1,2,2,2/
data crystal_SlipIntType(10,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,2,1,2,2/
data crystal_SlipIntType(11,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,2,2,1,2/
data crystal_SlipIntType(12,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,2,2,2,1/
!*** Twin-twin interactions for HCP structures (3) ***
! MISSING: not implemented yet
CONTAINS
!****************************************
!* - crystal_Init
!* - crystal_SchmidMatrices
!****************************************
subroutine crystal_Init()
!**************************************
!* Module initialization *
!**************************************
call crystal_SchmidMatrices()
end subroutine
subroutine crystal_SchmidMatrices()
!**************************************
!* Calculation of Schmid matrices *
!**************************************
use prec, only: pReal,pInt
use math, only: math_I3,nrmMandel,mapMandel
implicit none
!* Definition of variables
integer(pInt) i,j,k,l
real(pReal) norm_d,norm_t,norm_n
!* Iteration over the crystal structures
do l=1,crystal_MaxCrystalStructure
!* Iteration over the slip systems
do k=1,crystal_MaxNslipOfStructure(l)
!* Definition of transverse direction st for the frame (sd,st,sn)
crystal_st(1,k,l)=crystal_sn(2,k,l)*crystal_sd(3,k,l)-crystal_sn(3,k,l)*crystal_sd(2,k,l)
crystal_st(2,k,l)=crystal_sn(3,k,l)*crystal_sd(1,k,l)-crystal_sn(1,k,l)*crystal_sd(3,k,l)
crystal_st(3,k,l)=crystal_sn(1,k,l)*crystal_sd(2,k,l)-crystal_sn(2,k,l)*crystal_sd(1,k,l)
norm_d=dsqrt(crystal_sd(1,k,l)**2+crystal_sd(2,k,l)**2+crystal_sd(3,k,l)**2)
norm_t=dsqrt(crystal_st(1,k,l)**2+crystal_st(2,k,l)**2+crystal_st(3,k,l)**2)
norm_n=dsqrt(crystal_sn(1,k,l)**2+crystal_sn(2,k,l)**2+crystal_sn(3,k,l)**2)
crystal_sd(:,k,l)=crystal_sd(:,k,l)/norm_d
crystal_st(:,k,l)=crystal_st(:,k,l)/norm_t
crystal_sn(:,k,l)=crystal_sn(:,k,l)/norm_n
!* Defintion of Schmid matrix
forall (i=1:3,j=1:3) crystal_Sslip(i,j,k,l)=crystal_sd(i,k,l)*crystal_sn(j,k,l)
!* Vectorization of normalized Schmid matrix
forall (i=1:6) crystal_Sslip_v(i,k,l) = nrmMandel(i)/2.0_pReal * &
(crystal_Sslip(mapMandel(1,i),mapMandel(2,i),k,l)+crystal_Sslip(mapMandel(2,i),mapMandel(1,i),k,l))
enddo
!* Iteration over the twin systems
do k=1,crystal_MaxNtwinOfStructure(l)
!* Definition of transverse direction tt for the frame (td,tt,tn)
crystal_tt(1,k,l)=crystal_tn(2,k,l)*crystal_td(3,k,l)-crystal_tn(3,k,l)*crystal_td(2,k,l)
crystal_tt(2,k,l)=crystal_tn(3,k,l)*crystal_td(1,k,l)-crystal_tn(1,k,l)*crystal_td(3,k,l)
crystal_tt(3,k,l)=crystal_tn(1,k,l)*crystal_td(2,k,l)-crystal_tn(2,k,l)*crystal_td(1,k,l)
norm_d=dsqrt(crystal_td(1,k,l)**2+crystal_td(2,k,l)**2+crystal_td(3,k,l)**2)
norm_t=dsqrt(crystal_tt(1,k,l)**2+crystal_tt(2,k,l)**2+crystal_tt(3,k,l)**2)
norm_n=dsqrt(crystal_tn(1,k,l)**2+crystal_tn(2,k,l)**2+crystal_tn(3,k,l)**2)
crystal_td(:,k,l)=crystal_td(:,k,l)/norm_d
crystal_tt(:,k,l)=crystal_tt(:,k,l)/norm_t
crystal_tn(:,k,l)=crystal_tn(:,k,l)/norm_n
!* Defintion of Schmid matrix and transformation matrices
crystal_Qtwin(:,:,k,l)=-math_I3
forall (i=1:3,j=1:3)
crystal_Stwin(i,j,k,l)=crystal_td(i,k,l)*crystal_tn(j,k,l)
crystal_Qtwin(i,j,k,l)=crystal_Qtwin(i,j,k,l)+2*crystal_tn(i,k,l)*crystal_tn(j,k,l)
endforall
!* Vectorization of normalized Schmid matrix
crystal_Stwin_v(1,k,l)=crystal_Stwin(1,1,k,l)
crystal_Stwin_v(2,k,l)=crystal_Stwin(2,2,k,l)
crystal_Stwin_v(3,k,l)=crystal_Stwin(3,3,k,l)
!* be compatible with Mandel notation of Tstar
crystal_Stwin_v(4,k,l)=(crystal_Stwin(1,2,k,l)+crystal_Stwin(2,1,k,l))/dsqrt(2.0_pReal)
crystal_Stwin_v(5,k,l)=(crystal_Stwin(2,3,k,l)+crystal_Stwin(3,2,k,l))/dsqrt(2.0_pReal)
crystal_Stwin_v(6,k,l)=(crystal_Stwin(1,3,k,l)+crystal_Stwin(3,1,k,l))/dsqrt(2.0_pReal)
enddo
enddo
end subroutine
END MODULE

2
trunk/mattex.mpie
View File

@ -1,6 +1,6 @@
<materials> <materials>
[TWIP steel FeMnC] [TWIP steel FeMnC]
crystal_structure 1 lattice_structure 1
Nslip 12 Nslip 12
Ntwin 12 Ntwin 12
## Elastic constants ## Elastic constants