1416 lines
61 KiB
Fortran
1416 lines
61 KiB
Fortran
!----------------------------------------------------------------------------------------------------
|
|
!> @brief internal microstructure state for all plasticity constitutive models
|
|
!----------------------------------------------------------------------------------------------------
|
|
submodule(phase) mechanical
|
|
|
|
type(tTensorContainer), dimension(:), allocatable :: &
|
|
! current value
|
|
phase_mechanical_Fe, &
|
|
phase_mechanical_Fi, &
|
|
phase_mechanical_Fp, &
|
|
phase_mechanical_F, &
|
|
phase_mechanical_Li, &
|
|
phase_mechanical_Lp, &
|
|
phase_mechanical_S, &
|
|
phase_mechanical_P, &
|
|
! converged value at end of last solver increment
|
|
phase_mechanical_Fi0, &
|
|
phase_mechanical_Fp0, &
|
|
phase_mechanical_F0, &
|
|
phase_mechanical_Li0, &
|
|
phase_mechanical_Lp0, &
|
|
phase_mechanical_S0
|
|
|
|
|
|
interface
|
|
|
|
module subroutine eigen_init(phases)
|
|
type(tDict), pointer :: phases
|
|
end subroutine eigen_init
|
|
|
|
module subroutine elastic_init(phases)
|
|
type(tDict), pointer :: phases
|
|
end subroutine elastic_init
|
|
|
|
module subroutine plastic_init
|
|
end subroutine plastic_init
|
|
|
|
module subroutine phase_hooke_SandItsTangents(S,dS_dFe,dS_dFi,Fe,Fi,ph,en)
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
real(pREAL), intent(in), dimension(3,3) :: &
|
|
Fe, & !< elastic deformation gradient
|
|
Fi !< intermediate deformation gradient
|
|
real(pREAL), intent(out), dimension(3,3) :: &
|
|
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
|
real(pREAL), intent(out), dimension(3,3,3,3) :: &
|
|
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
|
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
|
end subroutine phase_hooke_SandItsTangents
|
|
|
|
module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
|
|
real(pREAL), dimension(3,3), intent(out) :: &
|
|
Li !< inleastic velocity gradient
|
|
real(pREAL), dimension(3,3,3,3), intent(out) :: &
|
|
dLi_dMi !< derivative of Li with respect to Mandel stress
|
|
real(pREAL), dimension(3,3), intent(in) :: &
|
|
Mi !< Mandel stress
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
end subroutine plastic_isotropic_LiAndItsTangent
|
|
|
|
module function plastic_dotState(subdt,ph,en) result(dotState)
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
real(pREAL), intent(in) :: &
|
|
subdt !< timestep
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState) :: &
|
|
dotState
|
|
end function plastic_dotState
|
|
|
|
module function plastic_deltaState(ph, en) result(status)
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
integer(kind(STATUS_OK)) :: &
|
|
status
|
|
end function plastic_deltaState
|
|
|
|
module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
|
|
S, Fi, ph,en)
|
|
integer, intent(in) :: &
|
|
ph,en
|
|
real(pREAL), intent(in), dimension(3,3) :: &
|
|
S !< 2nd Piola-Kirchhoff stress
|
|
real(pREAL), intent(in), dimension(3,3) :: &
|
|
Fi !< intermediate deformation gradient
|
|
real(pREAL), intent(out), dimension(3,3) :: &
|
|
Li !< intermediate velocity gradient
|
|
real(pREAL), intent(out), dimension(3,3,3,3) :: &
|
|
dLi_dS, & !< derivative of Li with respect to S
|
|
dLi_dFi
|
|
|
|
end subroutine phase_LiAndItsTangents
|
|
|
|
|
|
module subroutine plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
|
|
S, Fi, ph,en)
|
|
integer, intent(in) :: &
|
|
ph,en
|
|
real(pREAL), intent(in), dimension(3,3) :: &
|
|
S, & !< 2nd Piola-Kirchhoff stress
|
|
Fi !< intermediate deformation gradient
|
|
real(pREAL), intent(out), dimension(3,3) :: &
|
|
Lp !< plastic velocity gradient
|
|
real(pREAL), intent(out), dimension(3,3,3,3) :: &
|
|
dLp_dS, &
|
|
dLp_dFi !< derivative of Lp with respect to Fi
|
|
end subroutine plastic_LpAndItsTangents
|
|
|
|
module subroutine plastic_KinematicJump(ph, en, twinJump,deltaFp)
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
logical , intent(out) :: &
|
|
twinJump
|
|
real(pReal), dimension(3,3), intent(out) :: &
|
|
deltaFp
|
|
end subroutine plastic_KinematicJump
|
|
|
|
module subroutine plastic_isotropic_result(ph,group)
|
|
integer, intent(in) :: ph
|
|
character(len=*), intent(in) :: group
|
|
end subroutine plastic_isotropic_result
|
|
|
|
module subroutine plastic_phenopowerlaw_result(ph,group)
|
|
integer, intent(in) :: ph
|
|
character(len=*), intent(in) :: group
|
|
end subroutine plastic_phenopowerlaw_result
|
|
|
|
module subroutine plastic_kinehardening_result(ph,group)
|
|
integer, intent(in) :: ph
|
|
character(len=*), intent(in) :: group
|
|
end subroutine plastic_kinehardening_result
|
|
|
|
module subroutine plastic_dislotwin_result(ph,group)
|
|
integer, intent(in) :: ph
|
|
character(len=*), intent(in) :: group
|
|
end subroutine plastic_dislotwin_result
|
|
|
|
module subroutine plastic_dislotungsten_result(ph,group)
|
|
integer, intent(in) :: ph
|
|
character(len=*), intent(in) :: group
|
|
end subroutine plastic_dislotungsten_result
|
|
|
|
module subroutine plastic_nonlocal_result(ph,group)
|
|
integer, intent(in) :: ph
|
|
character(len=*), intent(in) :: group
|
|
end subroutine plastic_nonlocal_result
|
|
|
|
module function plastic_dislotwin_homogenizedC(ph,en) result(homogenizedC)
|
|
real(pREAL), dimension(6,6) :: homogenizedC
|
|
integer, intent(in) :: ph,en
|
|
end function plastic_dislotwin_homogenizedC
|
|
|
|
pure module function elastic_C66(ph,en) result(C66)
|
|
real(pREAL), dimension(6,6) :: C66
|
|
integer, intent(in) :: ph, en
|
|
end function elastic_C66
|
|
|
|
pure module function elastic_mu(ph,en,isotropic_bound) result(mu)
|
|
real(pREAL) :: mu
|
|
integer, intent(in) :: ph, en
|
|
character(len=*), intent(in) :: isotropic_bound
|
|
end function elastic_mu
|
|
|
|
pure module function elastic_nu(ph,en,isotropic_bound) result(nu)
|
|
real(pREAL) :: nu
|
|
integer, intent(in) :: ph, en
|
|
character(len=*), intent(in) :: isotropic_bound
|
|
end function elastic_nu
|
|
|
|
end interface
|
|
|
|
type :: tOutput !< requested output (per phase)
|
|
character(len=pSTRLEN), allocatable, dimension(:) :: &
|
|
label
|
|
end type tOutput
|
|
type(tOutput), allocatable, dimension(:) :: output_mechanical
|
|
|
|
procedure(integrateStateFPI), pointer :: integrateState
|
|
|
|
contains
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Initialize mechanical field related constitutive models
|
|
!> @details Initialize elasticity, plasticity and stiffness degradation models.
|
|
!--------------------------------------------------------------------------------------------------
|
|
module subroutine mechanical_init(phases, num_mech)
|
|
|
|
type(tDict), pointer :: &
|
|
phases, &
|
|
num_mech
|
|
|
|
integer :: &
|
|
ce, &
|
|
co, &
|
|
ma, &
|
|
ph, &
|
|
en, &
|
|
Nmembers
|
|
type(tDict), pointer :: &
|
|
phase, &
|
|
mech, &
|
|
num_mech_plastic, &
|
|
num_mech_eigen
|
|
character(len=:), allocatable :: extmsg
|
|
|
|
|
|
print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>'
|
|
|
|
!-------------------------------------------------------------------------------------------------
|
|
allocate(output_mechanical(phases%length))
|
|
|
|
allocate(phase_mechanical_Fe(phases%length))
|
|
allocate(phase_mechanical_Fi(phases%length))
|
|
allocate(phase_mechanical_Fi0(phases%length))
|
|
allocate(phase_mechanical_Fp(phases%length))
|
|
allocate(phase_mechanical_Fp0(phases%length))
|
|
allocate(phase_mechanical_F(phases%length))
|
|
allocate(phase_mechanical_F0(phases%length))
|
|
allocate(phase_mechanical_Li(phases%length))
|
|
allocate(phase_mechanical_Li0(phases%length))
|
|
allocate(phase_mechanical_Lp(phases%length))
|
|
allocate(phase_mechanical_Lp0(phases%length))
|
|
allocate(phase_mechanical_S(phases%length))
|
|
allocate(phase_mechanical_P(phases%length))
|
|
allocate(phase_mechanical_S0(phases%length))
|
|
|
|
do ph = 1, phases%length
|
|
Nmembers = count(material_ID_phase == ph)
|
|
|
|
allocate(phase_mechanical_Fe(ph)%data(3,3,Nmembers))
|
|
allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers))
|
|
allocate(phase_mechanical_Fp(ph)%data(3,3,Nmembers))
|
|
allocate(phase_mechanical_F(ph)%data(3,3,Nmembers))
|
|
allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
allocate(phase_mechanical_Lp0(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
allocate(phase_mechanical_S(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
allocate(phase_mechanical_P(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
allocate(phase_mechanical_S0(ph)%data(3,3,Nmembers),source=0.0_pREAL)
|
|
|
|
phase => phases%get_dict(ph)
|
|
mech => phase%get_dict('mechanical')
|
|
#if defined(__GFORTRAN__)
|
|
output_mechanical(ph)%label = output_as1dStr(mech)
|
|
#else
|
|
output_mechanical(ph)%label = mech%get_as1dStr('output',defaultVal=emptyStrArray)
|
|
#endif
|
|
end do
|
|
|
|
do ce = 1, size(material_ID_phase,2)
|
|
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
|
|
do co = 1,homogenization_Nconstituents(material_ID_homogenization(ce))
|
|
ph = material_ID_phase(co,ce)
|
|
en = material_entry_phase(co,ce)
|
|
phase_mechanical_F(ph)%data(1:3,1:3,en) = math_I3
|
|
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
|
|
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = matmul(material_V_e_0(ma)%data(1:3,1:3,co), &
|
|
transpose(phase_mechanical_Fp(ph)%data(1:3,1:3,en)))
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%rotate(math_inv33(material_V_e_0(ma)%data(1:3,1:3,co)))
|
|
end do
|
|
end do
|
|
|
|
do ph = 1, phases%length
|
|
phase_mechanical_F0(ph)%data = phase_mechanical_F(ph)%data
|
|
phase_mechanical_Fp0(ph)%data = phase_mechanical_Fp(ph)%data
|
|
phase_mechanical_Fi0(ph)%data = phase_mechanical_Fi(ph)%data
|
|
end do
|
|
|
|
|
|
call elastic_init(phases)
|
|
|
|
allocate(plasticState(phases%length))
|
|
allocate(mechanical_plasticity_type(phases%length),source = UNDEFINED)
|
|
call plastic_init()
|
|
do ph = 1,phases%length
|
|
plasticState(ph)%state0 = plasticState(ph)%state
|
|
end do
|
|
|
|
num_mech_plastic => num_mech%get_dict('plastic', defaultVal=emptyDict)
|
|
num_mech_eigen => num_mech%get_dict('eigen', defaultVal=emptyDict)
|
|
|
|
num%stepMinCryst = num_mech%get_asReal ('r_cutback_min', defaultVal=1.0e-3_pREAL)
|
|
num%stepSizeCryst = num_mech%get_asReal ('r_cutback', defaultVal=0.25_pREAL)
|
|
num%stepIncreaseCryst = num_mech%get_asReal ('r_increase', defaultVal=1.5_pREAL)
|
|
num%rtol_crystalliteState = num_mech%get_asReal ('eps_rel_state', defaultVal=1.0e-6_pREAL)
|
|
num%nState = num_mech%get_asInt ('N_iter_state_max', defaultVal=20)
|
|
num%nStress_Lp = num_mech_plastic%get_asInt ('N_iter_Lp_max', defaultVal=40)
|
|
num%stepSizeLp = num_mech_plastic%get_asReal ('r_linesearch_Lp', defaultVal=0.5_pREAL)
|
|
num%rtol_Lp = num_mech_plastic%get_asReal ('eps_rel_Lp', defaultVal=1.0e-6_pREAL)
|
|
num%atol_Lp = num_mech_plastic%get_asReal ('eps_abs_Lp', defaultVal=1.0e-8_pREAL)
|
|
num%iJacoLpresiduum = num_mech_plastic%get_asInt ('f_update_jacobi_Lp', defaultVal=1)
|
|
num%nStress_Li = num_mech_eigen%get_asInt ('N_iter_Li_max', defaultVal=40)
|
|
num%stepSizeLi = num_mech_eigen%get_asReal ('r_linesearch_Li', defaultVal=0.5_pREAL)
|
|
num%rtol_Li = num_mech_eigen%get_asReal ('eps_rel_Li', defaultVal=num%rtol_Lp)
|
|
num%atol_Li = num_mech_eigen%get_asReal ('eps_abs_Li', defaultVal=num%atol_Lp)
|
|
num%iJacoLiresiduum = num_mech_eigen%get_asInt ('f_update_jacobi_Li', defaultVal=num%iJacoLpresiduum)
|
|
|
|
extmsg = ''
|
|
if (num%stepMinCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' r_cutback_min'
|
|
if (num%stepSizeCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' r_cutback'
|
|
if (num%stepIncreaseCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' r_increase'
|
|
if (num%stepSizeLp <= 0.0_pREAL) extmsg = trim(extmsg)//' r_linesearch_Lp'
|
|
if (num%stepSizeLi <= 0.0_pREAL) extmsg = trim(extmsg)//' r_linesearch_Li'
|
|
if (num%rtol_Lp <= 0.0_pREAL) extmsg = trim(extmsg)//' epl_rel_Lp'
|
|
if (num%atol_Lp <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_Lp'
|
|
if (num%rtol_Li <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_Li'
|
|
if (num%atol_Li <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_Li'
|
|
if (num%iJacoLpresiduum < 1) extmsg = trim(extmsg)//' f_update_jacobi_Lp'
|
|
if (num%iJacoLiresiduum < 1) extmsg = trim(extmsg)//' f_update_jacobi_Li'
|
|
if (num%nState < 1) extmsg = trim(extmsg)//' N_iter_state_max'
|
|
if (num%nStress_Lp < 1) extmsg = trim(extmsg)//' N_iter_Lp_max'
|
|
if (num%nStress_Li < 1) extmsg = trim(extmsg)//' N_iter_Li_max'
|
|
|
|
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
|
|
|
select case(num_mech_plastic%get_asStr('integrator_state',defaultVal='FPI'))
|
|
|
|
case('FPI')
|
|
integrateState => integrateStateFPI
|
|
|
|
case('Euler')
|
|
integrateState => integrateStateEuler
|
|
|
|
case('AdaptiveEuler')
|
|
integrateState => integrateStateAdaptiveEuler
|
|
|
|
case('RK4')
|
|
integrateState => integrateStateRK4
|
|
|
|
case('RKCK45')
|
|
integrateState => integrateStateRKCK45
|
|
|
|
case default
|
|
call IO_error(301,ext_msg='integrator')
|
|
|
|
end select
|
|
|
|
call eigen_init(phases)
|
|
|
|
|
|
end subroutine mechanical_init
|
|
|
|
|
|
module subroutine mechanical_result(group,ph)
|
|
|
|
character(len=*), intent(in) :: group
|
|
integer, intent(in) :: ph
|
|
|
|
|
|
call results(group,ph)
|
|
|
|
select case(mechanical_plasticity_type(ph))
|
|
|
|
case(MECHANICAL_PLASTICITY_ISOTROPIC)
|
|
call plastic_isotropic_result(ph,group//'mechanical/')
|
|
|
|
case(MECHANICAL_PLASTICITY_PHENOPOWERLAW)
|
|
call plastic_phenopowerlaw_result(ph,group//'mechanical/')
|
|
|
|
case(MECHANICAL_PLASTICITY_KINEHARDENING)
|
|
call plastic_kinehardening_result(ph,group//'mechanical/')
|
|
|
|
case(MECHANICAL_PLASTICITY_DISLOTWIN)
|
|
call plastic_dislotwin_result(ph,group//'mechanical/')
|
|
|
|
case(MECHANICAL_PLASTICITY_DISLOTUNGSTEN)
|
|
call plastic_dislotungsten_result(ph,group//'mechanical/')
|
|
|
|
case(MECHANICAL_PLASTICITY_NONLOCAL)
|
|
call plastic_nonlocal_result(ph,group//'mechanical/')
|
|
|
|
end select
|
|
|
|
|
|
end subroutine mechanical_result
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and
|
|
!> intermediate acceleration of the Newton-Raphson correction
|
|
!> @modified by Satya and Achal
|
|
!> check for detour i.e. if twinning is possible (we are not going ahead in Lp loop consistency)
|
|
!> checking by calling the deltaFp subroutine that should return 4 things
|
|
!1) deltaFp= Cij (correspondance matrix) representing twinning shear and reorientation
|
|
!2) -(twin volume fraction) for each twin system to make it harder for twinned material point to twin again by any twin system
|
|
!3) jump in the last sampled volume fraction
|
|
!4) logical true if twinning possible false if not occurring
|
|
!--------------------------------------------------------------------------------------------------
|
|
function integrateStress(F,Fp0,Fi0,Delta_t,ph,en) result(status)
|
|
|
|
real(pREAL), dimension(3,3), intent(in) :: F,Fp0,Fi0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: ph, en
|
|
integer(kind(STATUS_OK)) :: status
|
|
|
|
real(pREAL), dimension(3,3):: Fp_new, & ! plastic deformation gradient at end of timestep
|
|
invFp_new, & ! inverse of Fp_new
|
|
invFp_current, & ! inverse of Fp_current
|
|
Lpguess, & ! current guess for plastic velocity gradient
|
|
Lpguess_old, & ! known last good guess for plastic velocity gradient
|
|
Lp_constitutive, & ! plastic velocity gradient resulting from constitutive law
|
|
residuumLp, & ! current residuum of plastic velocity gradient
|
|
residuumLp_old, & ! last residuum of plastic velocity gradient
|
|
deltaLp, & ! direction of next guess
|
|
Fi_new, & ! gradient of intermediate deformation stages
|
|
invFi_new, &
|
|
invFi_current, & ! inverse of Fi_current
|
|
Liguess, & ! current guess for intermediate velocity gradient
|
|
Liguess_old, & ! known last good guess for intermediate velocity gradient
|
|
Li_constitutive, & ! intermediate velocity gradient resulting from constitutive law
|
|
residuumLi, & ! current residuum of intermediate velocity gradient
|
|
residuumLi_old, & ! last residuum of intermediate velocity gradient
|
|
deltaLi, & ! direction of next guess
|
|
Fe, & ! elastic deformation gradient
|
|
S, & ! 2nd Piola-Kirchhoff Stress in plastic (lattice) configuration
|
|
A, &
|
|
B, &
|
|
temp_33
|
|
real(pREAL), dimension(9) :: temp_9 ! needed for matrix inversion by LAPACK
|
|
integer, dimension(9) :: devNull_9 ! needed for matrix inversion by LAPACK
|
|
real(pREAL), dimension(9,9) :: dRLp_dLp, & ! partial derivative of residuum (Jacobian for Newton-Raphson scheme)
|
|
dRLi_dLi ! partial derivative of residuumI (Jacobian for Newton-Raphson scheme)
|
|
real(pREAL), dimension(3,3,3,3):: dS_dFe, & ! partial derivative of 2nd Piola-Kirchhoff stress
|
|
dS_dFi, &
|
|
dFe_dLp, & ! partial derivative of elastic deformation gradient
|
|
dFe_dLi, &
|
|
dFi_dLi, &
|
|
dLp_dFi, &
|
|
dLi_dFi, &
|
|
dLp_dS, &
|
|
dLi_dS
|
|
real(pREAL) steplengthLp, &
|
|
steplengthLi, &
|
|
atol_Lp, &
|
|
atol_Li
|
|
integer NiterationStressLp, & ! number of stress integrations
|
|
NiterationStressLi, & ! number of inner stress integrations
|
|
ierr, & ! error indicator for LAPACK
|
|
o, &
|
|
p, &
|
|
jacoCounterLp, &
|
|
jacoCounterLi ! counters to check for Jacobian update
|
|
logical :: error
|
|
|
|
|
|
status = STATUS_FAIL_PHASE_MECHANICAL_STRESS
|
|
call plastic_dependentState(ph,en)
|
|
|
|
Lpguess = phase_mechanical_Lp(ph)%data(1:3,1:3,en) ! take as first guess
|
|
Liguess = phase_mechanical_Li(ph)%data(1:3,1:3,en) ! take as first guess
|
|
|
|
call math_invert33(invFp_current,error=error,A=Fp0)
|
|
if (error) return ! error
|
|
call math_invert33(invFi_current,error=error,A=Fi0)
|
|
if (error) return ! error
|
|
|
|
A = matmul(F,invFp_current) ! intermediate tensor needed later to calculate dFe_dLp
|
|
|
|
jacoCounterLi = 0
|
|
steplengthLi = 1.0_pREAL
|
|
residuumLi_old = 0.0_pREAL
|
|
Liguess_old = Liguess
|
|
|
|
NiterationStressLi = 0
|
|
LiLoop: do
|
|
NiterationStressLi = NiterationStressLi + 1
|
|
if (NiterationStressLi>num%nStress_Li) return ! error
|
|
|
|
invFi_new = matmul(invFi_current,math_I3 - Delta_t*Liguess)
|
|
Fi_new = math_inv33(invFi_new)
|
|
|
|
jacoCounterLp = 0
|
|
steplengthLp = 1.0_pREAL
|
|
residuumLp_old = 0.0_pREAL
|
|
Lpguess_old = Lpguess
|
|
|
|
NiterationStressLp = 0
|
|
LpLoop: do
|
|
NiterationStressLp = NiterationStressLp + 1
|
|
if (NiterationStressLp>num%nStress_Lp) return ! error
|
|
|
|
B = math_I3 - Delta_t*Lpguess
|
|
Fe = matmul(matmul(A,B), invFi_new)
|
|
call phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
|
|
Fe, Fi_new, ph, en)
|
|
|
|
call plastic_LpAndItsTangents(Lp_constitutive, dLp_dS, dLp_dFi, &
|
|
S, Fi_new, ph,en)
|
|
|
|
!* update current residuum and check for convergence of loop
|
|
atol_Lp = max(num%rtol_Lp * max(norm2(Lpguess),norm2(Lp_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
|
num%atol_Lp) ! minimum lower cutoff
|
|
residuumLp = Lpguess - Lp_constitutive
|
|
|
|
if (any(IEEE_is_NaN(residuumLp))) then
|
|
return ! error
|
|
elseif (norm2(residuumLp) < atol_Lp) then ! converged if below absolute tolerance
|
|
exit LpLoop
|
|
elseif (NiterationStressLp == 1 .or. norm2(residuumLp) < norm2(residuumLp_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
|
|
residuumLp_old = residuumLp ! ...remember old values and...
|
|
Lpguess_old = Lpguess
|
|
steplengthLp = 1.0_pREAL ! ...proceed with normal step length (calculate new search direction)
|
|
else ! not converged and residuum not improved...
|
|
steplengthLp = num%stepSizeLp * steplengthLp ! ...try with smaller step length in same direction
|
|
Lpguess = Lpguess_old &
|
|
+ deltaLp * stepLengthLp
|
|
cycle LpLoop
|
|
end if
|
|
|
|
calculateJacobiLp: if (mod(jacoCounterLp, num%iJacoLpresiduum) == 0) then
|
|
jacoCounterLp = jacoCounterLp + 1
|
|
|
|
do o=1,3; do p=1,3
|
|
dFe_dLp(o,1:3,p,1:3) = - Delta_t * A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -Delta_t * A(i,k) invFi(l,j)
|
|
end do; end do
|
|
dRLp_dLp = math_eye(9) &
|
|
- math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp))
|
|
temp_9 = math_33to9(residuumLp)
|
|
call dgesv(9,1,dRLp_dLp,9,devNull_9,temp_9,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
|
|
if (ierr /= 0) return ! error
|
|
deltaLp = - math_9to33(temp_9)
|
|
end if calculateJacobiLp
|
|
|
|
Lpguess = Lpguess &
|
|
+ deltaLp * steplengthLp
|
|
end do LpLoop
|
|
|
|
call phase_LiAndItsTangents(Li_constitutive, dLi_dS, dLi_dFi, &
|
|
S, Fi_new, ph,en)
|
|
|
|
!* update current residuum and check for convergence of loop
|
|
atol_Li = max(num%rtol_Li * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
|
num%atol_Li) ! minimum lower cutoff
|
|
residuumLi = Liguess - Li_constitutive
|
|
if (any(IEEE_is_NaN(residuumLi))) then
|
|
return ! error
|
|
elseif (norm2(residuumLi) < atol_Li) then ! converged if below absolute tolerance
|
|
exit LiLoop
|
|
elseif (NiterationStressLi == 1 .or. norm2(residuumLi) < norm2(residuumLi_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
|
|
residuumLi_old = residuumLi ! ...remember old values and...
|
|
Liguess_old = Liguess
|
|
steplengthLi = 1.0_pREAL ! ...proceed with normal step length (calculate new search direction)
|
|
else ! not converged and residuum not improved...
|
|
steplengthLi = num%stepSizeLi * steplengthLi ! ...try with smaller step length in same direction
|
|
Liguess = Liguess_old &
|
|
+ deltaLi * steplengthLi
|
|
cycle LiLoop
|
|
end if
|
|
|
|
calculateJacobiLi: if (mod(jacoCounterLi, num%iJacoLiresiduum) == 0) then
|
|
jacoCounterLi = jacoCounterLi + 1
|
|
|
|
temp_33 = matmul(matmul(A,B),invFi_current)
|
|
do o=1,3; do p=1,3
|
|
dFe_dLi(1:3,o,1:3,p) = -Delta_t*math_I3(o,p)*temp_33 ! dFe_dLp(i,j,k,l) = -Delta_t * A(i,k) invFi(l,j)
|
|
dFi_dLi(1:3,o,1:3,p) = -Delta_t*math_I3(o,p)*invFi_current
|
|
end do; end do
|
|
do o=1,3; do p=1,3
|
|
dFi_dLi(1:3,1:3,o,p) = matmul(matmul(Fi_new,dFi_dLi(1:3,1:3,o,p)),Fi_new)
|
|
end do; end do
|
|
dRLi_dLi = math_eye(9) &
|
|
- math_3333to99(math_mul3333xx3333(dLi_dS, math_mul3333xx3333(dS_dFe, dFe_dLi) &
|
|
+ math_mul3333xx3333(dS_dFi, dFi_dLi))) &
|
|
- math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi))
|
|
temp_9 = math_33to9(residuumLi)
|
|
call dgesv(9,1,dRLi_dLi,9,devNull_9,temp_9,9,ierr) ! solve dRLi/dLp * delta Li = -res for delta Li
|
|
if (ierr /= 0) return ! error
|
|
deltaLi = - math_9to33(temp_9)
|
|
end if calculateJacobiLi
|
|
|
|
Liguess = Liguess &
|
|
+ deltaLi * steplengthLi
|
|
end do LiLoop
|
|
|
|
invFp_new = matmul(invFp_current,B)
|
|
call math_invert33(Fp_new,error=error,A=invFp_new)
|
|
if (error) return ! error
|
|
|
|
phase_mechanical_P(ph)%data(1:3,1:3,en) = matmul(matmul(F,invFp_new),matmul(S,transpose(invFp_new)))
|
|
phase_mechanical_S(ph)%data(1:3,1:3,en) = S
|
|
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = Lpguess
|
|
phase_mechanical_Li(ph)%data(1:3,1:3,en) = Liguess
|
|
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = Fp_new / math_det33(Fp_new)**(1.0_pREAL/3.0_pREAL) ! regularize
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = Fi_new
|
|
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = matmul(matmul(F,invFp_new),invFi_new)
|
|
status = STATUS_OK
|
|
|
|
end function integrateStress
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
|
|
!> using Fixed Point Iteration to adapt the stepsize
|
|
!--------------------------------------------------------------------------------------------------
|
|
function integrateStateFPI(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(status)
|
|
|
|
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
|
real(pREAL), intent(in),dimension(:) :: state0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
integer(kind(STATUS_OK)) :: status
|
|
|
|
integer :: &
|
|
NiterationState, & !< number of iterations in state loop
|
|
sizeDotState
|
|
real(pREAL) :: &
|
|
zeta
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState) :: &
|
|
r, & ! state residuum
|
|
dotState
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState,2) :: &
|
|
dotState_last
|
|
|
|
|
|
status = STATUS_FAIL_PHASE_MECHANICAL_STATE
|
|
|
|
dotState = plastic_dotState(Delta_t,ph,en)
|
|
if (any(IEEE_is_NaN(dotState))) return
|
|
|
|
sizeDotState = plasticState(ph)%sizeDotState
|
|
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState * Delta_t
|
|
|
|
iteration: do NiterationState = 1, num%nState
|
|
|
|
dotState_last(1:sizeDotState,2) = merge(dotState_last(1:sizeDotState,1),0.0_pREAL, nIterationState > 1)
|
|
dotState_last(1:sizeDotState,1) = dotState
|
|
|
|
status = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
|
if (status /= STATUS_OK) exit iteration
|
|
|
|
dotState = plastic_dotState(Delta_t,ph,en)
|
|
if (any(IEEE_is_NaN(dotState))) exit iteration
|
|
|
|
zeta = damper(dotState,dotState_last(1:sizeDotState,1),dotState_last(1:sizeDotState,2))
|
|
dotState = dotState * zeta &
|
|
+ dotState_last(1:sizeDotState,1) * (1.0_pREAL - zeta)
|
|
r = plasticState(ph)%state(1:sizeDotState,en) &
|
|
- state0 &
|
|
- dotState * Delta_t
|
|
plasticState(ph)%state(1:sizeDotState,en) = plasticState(ph)%state(1:sizeDotState,en) - r
|
|
|
|
if (converged(r,plasticState(ph)%state(1:sizeDotState,en),plasticState(ph)%atol(1:sizeDotState))) then
|
|
status = plastic_deltaState(ph,en)
|
|
exit iteration
|
|
end if
|
|
|
|
end do iteration
|
|
|
|
|
|
contains
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate the damping for correction of state and dot state
|
|
!--------------------------------------------------------------------------------------------------
|
|
real(pREAL) pure function damper(omega_0,omega_1,omega_2)
|
|
|
|
real(pREAL), dimension(:), intent(in) :: &
|
|
omega_0, omega_1, omega_2
|
|
|
|
real(pREAL) :: dot_prod12, dot_prod22
|
|
|
|
|
|
dot_prod12 = dot_product(omega_0-omega_1, omega_1-omega_2)
|
|
dot_prod22 = dot_product(omega_1-omega_2, omega_1-omega_2)
|
|
|
|
if (min(dot_product(omega_0,omega_1),dot_prod12) < 0.0_pREAL .and. dot_prod22 > 0.0_pREAL) then
|
|
damper = 0.75_pREAL + 0.25_pREAL * tanh(2.0_pREAL + 4.0_pREAL * dot_prod12 / dot_prod22)
|
|
else
|
|
damper = 1.0_pREAL
|
|
end if
|
|
|
|
end function damper
|
|
|
|
end function integrateStateFPI
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate state with 1st order explicit Euler method
|
|
!--------------------------------------------------------------------------------------------------
|
|
function integrateStateEuler(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(status)
|
|
|
|
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
|
real(pREAL), intent(in),dimension(:) :: state0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en !< grain index in grain loop
|
|
integer(kind(STATUS_OK)) :: &
|
|
status
|
|
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState) :: &
|
|
dotState
|
|
integer :: &
|
|
sizeDotState
|
|
|
|
|
|
status = STATUS_FAIL_PHASE_MECHANICAL_STATE
|
|
|
|
dotState = plastic_dotState(Delta_t,ph,en)
|
|
if (any(IEEE_is_NaN(dotState))) return
|
|
|
|
sizeDotState = plasticState(ph)%sizeDotState
|
|
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
|
|
|
status = plastic_deltaState(ph,en)
|
|
if (status /= STATUS_OK) return
|
|
|
|
status = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
|
|
|
end function integrateStateEuler
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate stress, state with 1st order Euler method with adaptive step size
|
|
!--------------------------------------------------------------------------------------------------
|
|
function integrateStateAdaptiveEuler(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(status)
|
|
|
|
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
|
real(pREAL), intent(in),dimension(:) :: state0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
integer(kind(STATUS_OK)) :: &
|
|
status
|
|
|
|
integer :: &
|
|
sizeDotState
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState) :: &
|
|
r, &
|
|
dotState
|
|
|
|
|
|
status = STATUS_FAIL_PHASE_MECHANICAL_STATE
|
|
|
|
dotState = plastic_dotState(Delta_t,ph,en)
|
|
if (any(IEEE_is_NaN(dotState))) return
|
|
|
|
sizeDotState = plasticState(ph)%sizeDotState
|
|
|
|
r = - dotState * 0.5_pREAL * Delta_t
|
|
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
|
|
|
status = plastic_deltaState(ph,en)
|
|
if (status /= STATUS_OK) return
|
|
|
|
status = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
|
if (status /= STATUS_OK) return
|
|
|
|
dotState = plastic_dotState(Delta_t,ph,en)
|
|
! ToDo: MD: need to set status to failed
|
|
if (any(IEEE_is_NaN(dotState))) return
|
|
|
|
status = merge(STATUS_OK, &
|
|
STATUS_FAIL_PHASE_MECHANICAL_STATE, &
|
|
converged(r + 0.5_pREAL * dotState * Delta_t, &
|
|
plasticState(ph)%state(1:sizeDotState,en), &
|
|
plasticState(ph)%atol(1:sizeDotState)))
|
|
|
|
end function integrateStateAdaptiveEuler
|
|
|
|
|
|
!---------------------------------------------------------------------------------------------------
|
|
!> @brief Integrate state (including stress integration) with the classic Runge Kutta method
|
|
!---------------------------------------------------------------------------------------------------
|
|
function integrateStateRK4(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(status)
|
|
|
|
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
|
real(pREAL), intent(in),dimension(:) :: state0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: ph, en
|
|
integer(kind(STATUS_OK)) :: status
|
|
|
|
real(pREAL), dimension(3,3), parameter :: &
|
|
A = reshape([&
|
|
0.5_pREAL, 0.0_pREAL, 0.0_pREAL, &
|
|
0.0_pREAL, 0.5_pREAL, 0.0_pREAL, &
|
|
0.0_pREAL, 0.0_pREAL, 1.0_pREAL],&
|
|
shape(A))
|
|
real(pREAL), dimension(3), parameter :: &
|
|
C = [0.5_pREAL, 0.5_pREAL, 1.0_pREAL]
|
|
real(pREAL), dimension(4), parameter :: &
|
|
B = [6.0_pREAL, 3.0_pREAL, 3.0_pREAL, 6.0_pREAL]**(-1)
|
|
|
|
|
|
status = integrateStateRK(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en,A,B,C)
|
|
|
|
end function integrateStateRK4
|
|
|
|
|
|
!---------------------------------------------------------------------------------------------------
|
|
!> @brief Integrate state (including stress integration) with the Cash-Carp method
|
|
!---------------------------------------------------------------------------------------------------
|
|
function integrateStateRKCK45(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(status)
|
|
|
|
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
|
real(pREAL), intent(in),dimension(:) :: state0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: ph, en
|
|
integer(kind(STATUS_OK)) :: status
|
|
|
|
real(pREAL), dimension(5,5), parameter :: &
|
|
A = reshape([&
|
|
1._pREAL/5._pREAL, .0_pREAL, .0_pREAL, .0_pREAL, .0_pREAL, &
|
|
3._pREAL/40._pREAL, 9._pREAL/40._pREAL, .0_pREAL, .0_pREAL, .0_pREAL, &
|
|
3_pREAL/10._pREAL, -9._pREAL/10._pREAL, 6._pREAL/5._pREAL, .0_pREAL, .0_pREAL, &
|
|
-11._pREAL/54._pREAL, 5._pREAL/2._pREAL, -70.0_pREAL/27.0_pREAL, 35.0_pREAL/27.0_pREAL, .0_pREAL, &
|
|
1631._pREAL/55296._pREAL,175._pREAL/512._pREAL,575._pREAL/13824._pREAL,44275._pREAL/110592._pREAL,253._pREAL/4096._pREAL],&
|
|
shape(A))
|
|
real(pREAL), dimension(5), parameter :: &
|
|
C = [0.2_pREAL, 0.3_pREAL, 0.6_pREAL, 1.0_pREAL, 0.875_pREAL]
|
|
real(pREAL), dimension(6), parameter :: &
|
|
B = &
|
|
[37.0_pREAL/378.0_pREAL, .0_pREAL, 250.0_pREAL/621.0_pREAL, &
|
|
125.0_pREAL/594.0_pREAL, .0_pREAL, 512.0_pREAL/1771.0_pREAL], &
|
|
DB = B - &
|
|
[2825.0_pREAL/27648.0_pREAL, .0_pREAL, 18575.0_pREAL/48384.0_pREAL,&
|
|
13525.0_pREAL/55296.0_pREAL, 277.0_pREAL/14336.0_pREAL, 1._pREAL/4._pREAL]
|
|
|
|
|
|
status = integrateStateRK(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en,A,B,C,DB)
|
|
|
|
end function integrateStateRKCK45
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Integrate state (including stress integration) with an explicit Runge-Kutta method or an
|
|
!! embedded explicit Runge-Kutta method
|
|
!--------------------------------------------------------------------------------------------------
|
|
function integrateStateRK(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en,A,B,C,DB) result(status)
|
|
|
|
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
|
real(pREAL), intent(in),dimension(:) :: state0
|
|
real(pREAL), intent(in) :: Delta_t
|
|
real(pREAL), dimension(:,:), intent(in) :: A
|
|
real(pREAL), dimension(:), intent(in) :: B, C
|
|
real(pREAL), dimension(:), intent(in), optional :: DB
|
|
integer, intent(in) :: &
|
|
ph, &
|
|
en
|
|
integer(kind(STATUS_OK)) :: status
|
|
|
|
integer :: &
|
|
stage, & ! stage index in integration stage loop
|
|
n, &
|
|
sizeDotState
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState) :: &
|
|
dotState
|
|
real(pREAL), dimension(plasticState(ph)%sizeDotState,size(B)) :: &
|
|
plastic_RKdotState
|
|
|
|
|
|
status = STATUS_FAIL_PHASE_MECHANICAL_STATE
|
|
|
|
dotState = plastic_dotState(Delta_t,ph,en)
|
|
if (any(IEEE_is_NaN(dotState))) return
|
|
|
|
sizeDotState = plasticState(ph)%sizeDotState
|
|
|
|
do stage = 1, size(A,1)
|
|
|
|
plastic_RKdotState(1:sizeDotState,stage) = dotState
|
|
dotState = A(1,stage) * plastic_RKdotState(1:sizeDotState,1)
|
|
|
|
do n = 2, stage
|
|
dotState = dotState + A(n,stage)*plastic_RKdotState(1:sizeDotState,n)
|
|
end do
|
|
|
|
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
|
|
|
status = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),Fp0,Fi0,Delta_t*C(stage), ph,en)
|
|
if (status /= STATUS_OK) return
|
|
|
|
dotState = plastic_dotState(Delta_t*C(stage), ph,en)
|
|
! ToDo: MD: need to set status to failed
|
|
if (any(IEEE_is_NaN(dotState))) exit
|
|
|
|
end do
|
|
if (status /= STATUS_OK) return
|
|
|
|
|
|
plastic_RKdotState(1:sizeDotState,size(B)) = dotState
|
|
dotState = matmul(plastic_RKdotState,B)
|
|
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
|
|
|
if (present(DB)) &
|
|
status = merge(STATUS_OK, &
|
|
STATUS_FAIL_PHASE_MECHANICAL_STATE, &
|
|
converged(matmul(plastic_RKdotState(1:sizeDotState,1:size(DB)),DB) * Delta_t, &
|
|
plasticState(ph)%state(1:sizeDotState,en), &
|
|
plasticState(ph)%atol(1:sizeDotState)))
|
|
|
|
if (status /= STATUS_OK) return
|
|
|
|
status = plastic_deltaState(ph,en)
|
|
if (status /= STATUS_OK) return
|
|
|
|
status = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
|
|
|
end function integrateStateRK
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Write mechanical results to HDF5 output file.
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine results(group,ph)
|
|
|
|
character(len=*), intent(in) :: group
|
|
integer, intent(in) :: ph
|
|
|
|
integer :: ou
|
|
|
|
|
|
call result_closeGroup(result_addGroup(group//'/mechanical'))
|
|
|
|
do ou = 1, size(output_mechanical(ph)%label)
|
|
|
|
select case (output_mechanical(ph)%label(ou))
|
|
case('F')
|
|
call result_writeDataset(phase_mechanical_F(ph)%data,group//'/mechanical/','F',&
|
|
'deformation gradient','1')
|
|
case('F_e')
|
|
call result_writeDataset(phase_mechanical_Fe(ph)%data,group//'/mechanical/','F_e',&
|
|
'elastic deformation gradient','1')
|
|
case('F_p')
|
|
call result_writeDataset(phase_mechanical_Fp(ph)%data,group//'/mechanical/','F_p', &
|
|
'plastic deformation gradient','1')
|
|
case('F_i')
|
|
call result_writeDataset(phase_mechanical_Fi(ph)%data,group//'/mechanical/','F_i', &
|
|
'inelastic deformation gradient','1')
|
|
case('L_p')
|
|
call result_writeDataset(phase_mechanical_Lp(ph)%data,group//'/mechanical/','L_p', &
|
|
'plastic velocity gradient','1/s')
|
|
case('L_i')
|
|
call result_writeDataset(phase_mechanical_Li(ph)%data,group//'/mechanical/','L_i', &
|
|
'inelastic velocity gradient','1/s')
|
|
case('P')
|
|
call result_writeDataset(phase_mechanical_P(ph)%data,group//'/mechanical/','P', &
|
|
'first Piola-Kirchhoff stress','Pa')
|
|
case('S')
|
|
call result_writeDataset(phase_mechanical_S(ph)%data,group//'/mechanical/','S', &
|
|
'second Piola-Kirchhoff stress','Pa')
|
|
case('O')
|
|
call result_writeDataset(to_quaternion(phase_O(ph)%data),group//'/mechanical','O', &
|
|
'crystal orientation as quaternion q_0 (q_1 q_2 q_3)','1')
|
|
call result_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/O')
|
|
if (any(phase_lattice(ph) == ['hP', 'tI'])) &
|
|
call result_addAttribute('c/a',phase_cOverA(ph),group//'/mechanical/O')
|
|
end select
|
|
end do
|
|
|
|
|
|
contains
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Convert orientation array to quaternion array
|
|
!--------------------------------------------------------------------------------------------------
|
|
function to_quaternion(dataset)
|
|
|
|
type(tRotation), dimension(:), intent(in) :: dataset
|
|
real(pREAL), dimension(4,size(dataset,1)) :: to_quaternion
|
|
|
|
integer :: i
|
|
|
|
|
|
do i = 1, size(dataset,1)
|
|
to_quaternion(:,i) = dataset(i)%asQuaternion()
|
|
end do
|
|
|
|
end function to_quaternion
|
|
|
|
end subroutine results
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Forward data after successful increment.
|
|
! ToDo: Any guessing for the current states possible?
|
|
!--------------------------------------------------------------------------------------------------
|
|
module subroutine mechanical_forward()
|
|
|
|
integer :: ph
|
|
|
|
|
|
do ph = 1, size(plasticState)
|
|
phase_mechanical_Fi0(ph) = phase_mechanical_Fi(ph)
|
|
phase_mechanical_Fp0(ph) = phase_mechanical_Fp(ph)
|
|
phase_mechanical_F0(ph) = phase_mechanical_F(ph)
|
|
phase_mechanical_Li0(ph) = phase_mechanical_Li(ph)
|
|
phase_mechanical_Lp0(ph) = phase_mechanical_Lp(ph)
|
|
phase_mechanical_S0(ph) = phase_mechanical_S(ph)
|
|
plasticState(ph)%state0 = plasticState(ph)%state
|
|
end do
|
|
|
|
end subroutine mechanical_forward
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate stress (P)
|
|
!> @modified by Satya and Achal
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function phase_mechanical_constitutive(Delta_t,co,ce) result(status)
|
|
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: &
|
|
co, &
|
|
ce
|
|
integer(kind(STATUS_OK)) :: status
|
|
|
|
real(pREAL) :: &
|
|
formerStep
|
|
integer :: &
|
|
ph, en, sizeDotState, o, sd
|
|
logical :: todo, twinJump
|
|
real(pREAL) :: stepFrac,step
|
|
real(pREAL), dimension(3,3) :: &
|
|
Fp0, &
|
|
Fi0, &
|
|
Lp0, &
|
|
Li0, &
|
|
F0, &
|
|
F, &
|
|
deltaFp
|
|
real(pREAL), dimension(plasticState(material_ID_phase(co,ce))%sizeState) :: state0
|
|
|
|
|
|
ph = material_ID_phase(co,ce)
|
|
en = material_entry_phase(co,ce)
|
|
|
|
state0 = plasticState(ph)%state0(:,en)
|
|
Li0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
|
|
Lp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en)
|
|
Fp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
|
|
Fi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
|
|
F0 = phase_mechanical_F0(ph)%data(1:3,1:3,en)
|
|
stepFrac = 0.0_pREAL
|
|
todo = .true.
|
|
step = 1.0_pREAL/num%stepSizeCryst ! pretend failed step of 1/stepSizeCryst
|
|
status = STATUS_ITERATING
|
|
|
|
todo = .true.
|
|
cutbackLooping: do while (todo)
|
|
|
|
! achal calling Kinematic DeltaFp here
|
|
!** Starting to implement changes for accommodating large shear and reorientation caused by twinning**
|
|
!if(.not. FpJumped .and. NiterationStressLp>1) then !Achal: Reason for this if statement?
|
|
call plastic_KinematicJump(ph, en, twinJump, deltaFp)
|
|
if(twinJump) then
|
|
todo = .false.
|
|
write(6,*) 'delta', deltaFp
|
|
write(6,*)'element jumped',en
|
|
Fp0 = matmul(deltaFp,phase_mechanical_Fp0(ph)%data(1:3,1:3,en))
|
|
|
|
o = plasticState(ph)%offsetDeltaState
|
|
sd = plasticState(ph)%sizeDeltaState
|
|
|
|
!update current state by jump
|
|
plasticState(ph)%state(o+1:o+sd,en) = plasticState(ph)%state(o+1:o+sd,en) &
|
|
+ plasticState(ph)%deltaState(o+1:o+sd,en)
|
|
|
|
!store jumped state as initial value for next iteration
|
|
!plasticState(ph)%state0(o+1:o+sd,en) = plasticState(ph)%state(o+1:o+sd,en)
|
|
|
|
!store jumped state as initial value for for substate, partitioned state as well
|
|
|
|
endif
|
|
|
|
if (status == STATUS_OK) then
|
|
formerStep = step
|
|
stepFrac = stepFrac + step
|
|
step = min(1.0_pREAL - stepFrac, num%stepIncreaseCryst * step)
|
|
|
|
todo = step > 0.0_pREAL ! still time left to integrate on?
|
|
|
|
if (todo) then
|
|
F0 = F
|
|
Lp0 = phase_mechanical_Lp(ph)%data(1:3,1:3,en)
|
|
Li0 = phase_mechanical_Li(ph)%data(1:3,1:3,en)
|
|
Fp0 = phase_mechanical_Fp(ph)%data(1:3,1:3,en)
|
|
Fi0 = phase_mechanical_Fi(ph)%data(1:3,1:3,en)
|
|
state0 = plasticState(ph)%state(:,en)
|
|
end if
|
|
!--------------------------------------------------------------------------------------------------
|
|
! cut back (reduced time and restore)
|
|
else
|
|
step = num%stepSizeCryst * step
|
|
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = Fp0
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = Fi0
|
|
phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en)
|
|
if (step < 1.0_pREAL) then ! actual (not initial) cutback
|
|
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = Lp0
|
|
phase_mechanical_Li(ph)%data(1:3,1:3,en) = Li0
|
|
end if
|
|
plasticState(ph)%state(:,en) = state0
|
|
todo = step > num%stepMinCryst ! still on track or already done (beyond repair)
|
|
end if
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! prepare for integration
|
|
if (todo) then
|
|
sizeDotState = plasticState(ph)%sizeDotState
|
|
F = F0 &
|
|
+ step * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en))
|
|
status = integrateState(F0,F,Fp0,Fi0,state0(1:sizeDotState),step * Delta_t,ph,en)
|
|
end if
|
|
|
|
end do cutbackLooping
|
|
|
|
end function phase_mechanical_constitutive
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Restore data after homog cutback.
|
|
!--------------------------------------------------------------------------------------------------
|
|
module subroutine mechanical_restore(ce,includeL)
|
|
|
|
integer, intent(in) :: ce
|
|
logical, intent(in) :: &
|
|
includeL !< protect agains fake cutback
|
|
|
|
integer :: &
|
|
co, ph, en
|
|
|
|
|
|
do co = 1,homogenization_Nconstituents(material_ID_homogenization(ce))
|
|
ph = material_ID_phase(co,ce)
|
|
en = material_entry_phase(co,ce)
|
|
if (includeL) then
|
|
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = phase_mechanical_Lp0(ph)%data(1:3,1:3,en)
|
|
phase_mechanical_Li(ph)%data(1:3,1:3,en) = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
|
|
end if ! maybe protecting everything from overwriting makes more sense
|
|
|
|
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
|
|
phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en)
|
|
|
|
plasticState(ph)%state(:,en) = plasticState(ph)%State0(:,en)
|
|
end do
|
|
|
|
end subroutine mechanical_restore
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Calculate tangent (dPdF).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
|
|
|
|
real(pREAL), intent(in) :: Delta_t
|
|
integer, intent(in) :: &
|
|
co, & !< counter in constituent loop
|
|
ce
|
|
real(pREAL), dimension(3,3,3,3) :: dPdF
|
|
|
|
integer :: &
|
|
o, &
|
|
p, ph, en
|
|
real(pREAL), dimension(3,3) :: devNull, &
|
|
invSubFp0,invSubFi0,invFp,invFi, &
|
|
temp_33_1, temp_33_2, temp_33_3
|
|
real(pREAL), dimension(3,3,3,3) :: dSdFe, &
|
|
dSdF, &
|
|
dSdFi, &
|
|
dLidS, & ! tangent in lattice configuration
|
|
dLidFi, &
|
|
dLpdS, &
|
|
dLpdFi, &
|
|
dFidS, &
|
|
dFpinvdF, &
|
|
rhs_3333, &
|
|
lhs_3333, &
|
|
temp_3333
|
|
real(pREAL), dimension(9,9):: temp_99
|
|
logical :: error
|
|
|
|
|
|
ph = material_ID_phase(co,ce)
|
|
en = material_entry_phase(co,ce)
|
|
|
|
call phase_hooke_SandItsTangents(devNull,dSdFe,dSdFi, &
|
|
phase_mechanical_Fe(ph)%data(1:3,1:3,en), &
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en),ph,en)
|
|
call phase_LiAndItsTangents(devNull,dLidS,dLidFi, &
|
|
phase_mechanical_S(ph)%data(1:3,1:3,en), &
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en), &
|
|
ph,en)
|
|
|
|
invFp = math_inv33(phase_mechanical_Fp(ph)%data(1:3,1:3,en))
|
|
invFi = math_inv33(phase_mechanical_Fi(ph)%data(1:3,1:3,en))
|
|
invSubFp0 = math_inv33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))
|
|
invSubFi0 = math_inv33(phase_mechanical_Fi0(ph)%data(1:3,1:3,en))
|
|
|
|
if (sum(abs(dLidS)) < tol_math_check) then
|
|
dFidS = 0.0_pREAL
|
|
else
|
|
lhs_3333 = 0.0_pREAL; rhs_3333 = 0.0_pREAL
|
|
do o=1,3; do p=1,3
|
|
lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
|
|
+ matmul(invSubFi0,dLidFi(1:3,1:3,o,p)) * Delta_t
|
|
lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
|
|
+ invFi*invFi(p,o)
|
|
rhs_3333(1:3,1:3,o,p) = rhs_3333(1:3,1:3,o,p) &
|
|
- matmul(invSubFi0,dLidS(1:3,1:3,o,p)) * Delta_t
|
|
end do; end do
|
|
call math_invert(temp_99,error,math_3333to99(lhs_3333))
|
|
if (error) then
|
|
call IO_warning(600,'inversion error in analytic tangent calculation', &
|
|
label1='phase',ID1=ph,label2='entry',ID2=en)
|
|
dFidS = 0.0_pREAL
|
|
else
|
|
dFidS = math_mul3333xx3333(math_99to3333(temp_99),rhs_3333)
|
|
end if
|
|
dLidS = math_mul3333xx3333(dLidFi,dFidS) + dLidS
|
|
end if
|
|
|
|
call plastic_LpAndItsTangents(devNull,dLpdS,dLpdFi, &
|
|
phase_mechanical_S(ph)%data(1:3,1:3,en), &
|
|
phase_mechanical_Fi(ph)%data(1:3,1:3,en),ph,en)
|
|
dLpdS = math_mul3333xx3333(dLpdFi,dFidS) + dLpdS
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculate dSdF
|
|
temp_33_1 = transpose(matmul(invFp,invFi))
|
|
temp_33_2 = matmul(phase_mechanical_F(ph)%data(1:3,1:3,en),invSubFp0)
|
|
temp_33_3 = matmul(matmul(phase_mechanical_F(ph)%data(1:3,1:3,en),invFp), invSubFi0)
|
|
|
|
do o=1,3; do p=1,3
|
|
rhs_3333(p,o,1:3,1:3) = matmul(dSdFe(p,o,1:3,1:3),temp_33_1)
|
|
temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), invFi) &
|
|
+ matmul(temp_33_3,dLidS(1:3,1:3,p,o))
|
|
end do; end do
|
|
lhs_3333 = math_mul3333xx3333(dSdFe,temp_3333) * Delta_t &
|
|
+ math_mul3333xx3333(dSdFi,dFidS)
|
|
|
|
call math_invert(temp_99,error,math_eye(9)+math_3333to99(lhs_3333))
|
|
if (error) then
|
|
call IO_warning(600,'inversion error in analytic tangent calculation', &
|
|
label1='phase',ID1=ph,label2='entry',ID2=en)
|
|
dSdF = rhs_3333
|
|
else
|
|
dSdF = math_mul3333xx3333(math_99to3333(temp_99),rhs_3333)
|
|
end if
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculate dFpinvdF
|
|
temp_3333 = math_mul3333xx3333(dLpdS,dSdF)
|
|
do o=1,3; do p=1,3
|
|
dFpinvdF(1:3,1:3,p,o) = - matmul(invSubFp0, matmul(temp_3333(1:3,1:3,p,o),invFi)) * Delta_t
|
|
end do; end do
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! assemble dPdF
|
|
temp_33_1 = matmul(phase_mechanical_S(ph)%data(1:3,1:3,en),transpose(invFp))
|
|
temp_33_2 = matmul(phase_mechanical_F(ph)%data(1:3,1:3,en),invFp)
|
|
temp_33_3 = matmul(temp_33_2,phase_mechanical_S(ph)%data(1:3,1:3,en))
|
|
|
|
dPdF = 0.0_pREAL
|
|
do p=1,3
|
|
dPdF(p,1:3,p,1:3) = transpose(matmul(invFp,temp_33_1))
|
|
end do
|
|
do o=1,3; do p=1,3
|
|
dPdF(1:3,1:3,p,o) = dPdF(1:3,1:3,p,o) &
|
|
+ matmul(matmul(phase_mechanical_F(ph)%data(1:3,1:3,en),dFpinvdF(1:3,1:3,p,o)),temp_33_1) &
|
|
+ matmul(matmul(temp_33_2,dSdF(1:3,1:3,p,o)),transpose(invFp)) &
|
|
+ matmul(temp_33_3,transpose(dFpinvdF(1:3,1:3,p,o)))
|
|
end do; end do
|
|
|
|
end function phase_mechanical_dPdF
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Write restart information to file.
|
|
!--------------------------------------------------------------------------------------------------
|
|
module subroutine mechanical_restartWrite(groupHandle,ph)
|
|
|
|
integer(HID_T), intent(in) :: groupHandle
|
|
integer, intent(in) :: ph
|
|
|
|
|
|
call HDF5_write(plasticState(ph)%state,groupHandle,'omega_plastic')
|
|
call HDF5_write(phase_mechanical_S(ph)%data,groupHandle,'S')
|
|
call HDF5_write(phase_mechanical_F(ph)%data,groupHandle,'F')
|
|
call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
|
|
call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
|
|
call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
|
|
call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
|
|
|
|
end subroutine mechanical_restartWrite
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Read restart information from file.
|
|
!--------------------------------------------------------------------------------------------------
|
|
module subroutine mechanical_restartRead(groupHandle,ph)
|
|
|
|
integer(HID_T), intent(in) :: groupHandle
|
|
integer, intent(in) :: ph
|
|
|
|
|
|
call HDF5_read(plasticState(ph)%state0,groupHandle,'omega_plastic')
|
|
call HDF5_read(phase_mechanical_S0(ph)%data,groupHandle,'S')
|
|
call HDF5_read(phase_mechanical_F0(ph)%data,groupHandle,'F')
|
|
call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
|
|
call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
|
|
call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
|
|
call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
|
|
|
|
end subroutine mechanical_restartRead
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Get first Piola-Kirchhoff stress (for use by non-mech physics).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function mechanical_S(ph,en) result(S)
|
|
|
|
integer, intent(in) :: ph,en
|
|
real(pREAL), dimension(3,3) :: S
|
|
|
|
|
|
S = phase_mechanical_S(ph)%data(1:3,1:3,en)
|
|
|
|
end function mechanical_S
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Get plastic velocity gradient (for use by non-mech physics).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function mechanical_L_p(ph,en) result(L_p)
|
|
|
|
integer, intent(in) :: ph,en
|
|
real(pREAL), dimension(3,3) :: L_p
|
|
|
|
|
|
L_p = phase_mechanical_Lp(ph)%data(1:3,1:3,en)
|
|
|
|
end function mechanical_L_p
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Get elastic deformation gradient (for use by non-mech physics).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function mechanical_F_e(ph,en) result(F_e)
|
|
|
|
integer, intent(in) :: ph,en
|
|
real(pREAL), dimension(3,3) :: F_e
|
|
|
|
|
|
F_e = phase_mechanical_Fe(ph)%data(1:3,1:3,en)
|
|
|
|
end function mechanical_F_e
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Get eigen deformation gradient (for use by non-mech physics).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function mechanical_F_i(ph,en) result(F_i)
|
|
|
|
integer, intent(in) :: ph,en
|
|
real(pREAL), dimension(3,3) :: F_i
|
|
|
|
|
|
F_i = phase_mechanical_Fi(ph)%data(1:3,1:3,en)
|
|
|
|
end function mechanical_F_i
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Get second Piola-Kirchhoff stress (for use by homogenization).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function phase_P(co,ce) result(P)
|
|
|
|
integer, intent(in) :: co, ce
|
|
real(pREAL), dimension(3,3) :: P
|
|
|
|
|
|
P = phase_mechanical_P(material_ID_phase(co,ce))%data(1:3,1:3,material_entry_phase(co,ce))
|
|
|
|
end function phase_P
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Get deformation gradient (for use by homogenization).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module function phase_F(co,ce) result(F)
|
|
|
|
integer, intent(in) :: co, ce
|
|
real(pREAL), dimension(3,3) :: F
|
|
|
|
|
|
F = phase_mechanical_F(material_ID_phase(co,ce))%data(1:3,1:3,material_entry_phase(co,ce))
|
|
|
|
end function phase_F
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!< @brief Set deformation gradient (for use by homogenization).
|
|
!--------------------------------------------------------------------------------------------------
|
|
module subroutine phase_set_F(F,co,ce)
|
|
|
|
real(pREAL), dimension(3,3), intent(in) :: F
|
|
integer, intent(in) :: co, ce
|
|
|
|
|
|
phase_mechanical_F(material_ID_phase(co,ce))%data(1:3,1:3,material_entry_phase(co,ce)) = F
|
|
|
|
end subroutine phase_set_F
|
|
|
|
end submodule mechanical
|