diff --git a/examples/grid/material.yaml b/examples/grid/material.yaml index a8cc0a641..a89068e1b 100644 --- a/examples/grid/material.yaml +++ b/examples/grid/material.yaml @@ -9,7 +9,7 @@ phase: lattice: cF mechanical: output: [F, P, F_e, F_p, L_p, O] - elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9, modulus_type: 'Voigt'} + elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9} plastic: type: phenopowerlaw N_sl: [12] diff --git a/src/homogenization_mechanical_RGC.f90 b/src/homogenization_mechanical_RGC.f90 index 53b1ba350..5a7719182 100644 --- a/src/homogenization_mechanical_RGC.f90 +++ b/src/homogenization_mechanical_RGC.f90 @@ -9,6 +9,7 @@ submodule(homogenization:mechanical) RGC use rotations use lattice + use phase type :: tParameters integer, dimension(:), allocatable :: & @@ -652,9 +653,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy) real(pReal), dimension(6,6) :: C - C = phase_homogenizedC66(material_phaseID(co,ce),material_phaseEntry(co,ce)) ! damage not included! - equivalentMu = lattice_equivalent_mu(C,'voigt') + + equivalentMu = lattice_isotropic_mu(C,'voigt',phase_lattice_structure(co,ce)) end function equivalentMu diff --git a/src/lattice.f90 b/src/lattice.f90 index 7bd846d0f..bd11367ad 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -376,8 +376,8 @@ module lattice public :: & lattice_init, & - lattice_equivalent_nu, & - lattice_equivalent_mu, & + lattice_isotropic_nu, & + lattice_isotropic_mu, & lattice_symmetrize_33, & lattice_symmetrize_C66, & lattice_SchmidMatrix_slip, & @@ -2149,10 +2149,11 @@ end function getlabels !> @brief Equivalent Poisson's ratio (ν) !> @details https://doi.org/10.1143/JPSJ.20.635 !-------------------------------------------------------------------------------------------------- -pure function lattice_equivalent_nu(C,assumption) result(nu) +pure function lattice_isotropic_nu(C,assumption,lattice) result(nu) real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation) character(len=5), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress) + character(len=2), intent(in) :: lattice real(pReal) :: nu real(pReal) :: K, mu @@ -2172,20 +2173,22 @@ pure function lattice_equivalent_nu(C,assumption) result(nu) error stop 'invalid assumption' end if - mu = lattice_equivalent_mu(C,assumption) + mu = lattice_isotropic_mu(C,assumption,lattice) nu = (1.5_pReal*K-mu)/(3.0_pReal*K+mu) -end function lattice_equivalent_nu +end function lattice_isotropic_nu !-------------------------------------------------------------------------------------------------- !> @brief Equivalent shear modulus (μ) !> @details https://doi.org/10.1143/JPSJ.20.635 +!> @details Nonlinear Mechanics of Crystals 10.1007/978-94-007-0350-6, pp 563 !-------------------------------------------------------------------------------------------------- -pure function lattice_equivalent_mu(C,assumption) result(mu) +pure function lattice_isotropic_mu(C,assumption,lattice) result(mu) real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation) character(len=5), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress) + character(len=2), intent(in) :: lattice real(pReal) :: mu logical :: error @@ -2193,18 +2196,32 @@ pure function lattice_equivalent_mu(C,assumption) result(mu) if (IO_lc(assumption) == 'voigt') then - mu = (1.0_pReal*(C(1,1)+C(2,2)+C(3,3)) -1.0_pReal*(C(1,2)+C(2,3)+C(1,3)) +3.0_pReal*(C(4,4)+C(5,5)+C(6,6))) & - / 15.0_pReal + select case(lattice) + case('cF','cI') + mu = ( C(1,1) - C(1,2) + C(4,4)*3.0_pReal) / 5.0_pReal + case default + mu = ( C(1,1)+C(2,2)+C(3,3) & + -(C(1,2)+C(2,3)+C(1,3)) & + +(C(4,4)+C(5,5)+C(6,6)) * 3.0_pReal & + ) / 15.0_pReal + end select + elseif (IO_lc(assumption) == 'reuss') then - call math_invert(S,error,C) - if (error) error stop 'matrix inversion failed' - mu = 15.0_pReal & - / (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6))) + select case(lattice) + case('cF','cI') + mu = 1.0_pReal & + / ((4.0_pReal/(5.0_pReal * (C(1,1)-C(1,2)))) + (3.0_pReal/(5.0_pReal*C(4,4)))) + case default + call math_invert(S,error,C) + if (error) error stop 'matrix inversion failed' + mu = 15.0_pReal & + / (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6))) + end select else error stop 'invalid assumption' end if -end function lattice_equivalent_mu +end function lattice_isotropic_mu !-------------------------------------------------------------------------------------------------- @@ -2270,16 +2287,42 @@ subroutine selfTest call random_number(C) C(1,1) = C(1,1) + C(1,2) + 0.1_pReal + C(1,3) = C(1,2) + C(3,3) = C(1,1) C(4,4) = 0.5_pReal * (C(1,1) - C(1,2)) - C = lattice_symmetrize_C66(C,'cI') - if (dNeq(C(4,4),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt' - if (dNeq(C(4,4),lattice_equivalent_mu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss' + C(6,6) = C(4,4) + + C_cI = lattice_symmetrize_C66(C,'cI') + if (dNeq(C_cI(4,4),lattice_isotropic_mu(C_cI,'voigt','cI'),1.0e-12_pReal)) error stop 'isotropic_mu/cI/voigt' + if (dNeq(C_cI(4,4),lattice_isotropic_mu(C_cI,'reuss','cI'),1.0e-12_pReal)) error stop 'isotropic_mu/cI/reuss' + + lambda = C_cI(1,2) + if (dNeq(lambda*0.5_pReal/(lambda+lattice_isotropic_mu(C_cI,'voigt','cI')), & + lattice_isotropic_nu(C_cI,'voigt','cI'),1.0e-12_pReal)) error stop 'isotropic_nu/cI/voigt' + if (dNeq(lambda*0.5_pReal/(lambda+lattice_isotropic_mu(C_cI,'reuss','cI')), & + lattice_isotropic_nu(C_cI,'reuss','cI'),1.0e-12_pReal)) error stop 'isotropic_nu/cI/reuss' + + + C_hP = lattice_symmetrize_C66(C,'hP') + if (dNeq(C(4,4),lattice_isotropic_mu(C_hP,'voigt','hP'),1.0e-12_pReal)) error stop 'isotropic_mu/hP/voigt' + if (dNeq(C(4,4),lattice_isotropic_mu(C_hP,'reuss','hP'),1.0e-12_pReal)) error stop 'isotropic_mu/hP/reuss' + + lambda = C_hP(1,2) + if (dNeq(lambda*0.5_pReal/(lambda+lattice_isotropic_mu(C_hP,'voigt','hP')), & + lattice_isotropic_nu(C_hP,'voigt','hP'),1.0e-12_pReal)) error stop 'isotropic_nu/hP/voigt' + if (dNeq(lambda*0.5_pReal/(lambda+lattice_isotropic_mu(C_hP,'reuss','hP')), & + lattice_isotropic_nu(C_hP,'reuss','hP'),1.0e-12_pReal)) error stop 'isotropic_nu/hP/reuss' + + C_tI = lattice_symmetrize_C66(C,'tI') + if (dNeq(C(6,6),lattice_isotropic_mu(C_tI,'voigt','tI'),1.0e-12_pReal)) error stop 'isotropic_mu/tI/voigt' + if (dNeq(C(6,6),lattice_isotropic_mu(C_tI,'reuss','tI'),1.0e-12_pReal)) error stop 'isotropic_mu/tI/reuss' + + lambda = C_tI(1,2) + if (dNeq(lambda*0.5_pReal/(lambda+lattice_isotropic_mu(C_tI,'voigt','tI')), & + lattice_isotropic_nu(C_tI,'voigt','tI'),1.0e-12_pReal)) error stop 'isotropic_nu/tI/voigt' + if (dNeq(lambda*0.5_pReal/(lambda+lattice_isotropic_mu(C_tI,'reuss','tI')), & + lattice_isotropic_nu(C_tI,'reuss','tI'),1.0e-12_pReal)) error stop 'isotropic_nu/tI/reuss' - lambda = C(1,2) - if (dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'voigt')), & - lattice_equivalent_nu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_nu/voigt' - if (dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'reuss')), & - lattice_equivalent_nu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_nu/reuss' end subroutine selfTest diff --git a/src/phase.f90 b/src/phase.f90 index fdafd8f35..dd9ff17ef 100644 --- a/src/phase.f90 +++ b/src/phase.f90 @@ -347,6 +347,7 @@ module phase phase_K_T, & phase_mu_phi, & phase_mu_T, & + phase_lattice_structure, & phase_results, & phase_allocateState, & phase_forward, & @@ -434,6 +435,20 @@ subroutine phase_init end subroutine phase_init +!-------------------------------------------------------------------------------------------------- +!> @brief Get lattice structure for a given phase +!-------------------------------------------------------------------------------------------------- +function phase_lattice_structure(co,ce) result(lattice) + + integer, intent(in) :: co, ce + + character(len=2) :: lattice + + lattice = phase_lattice(material_phaseID(co,ce)) + +end function phase_lattice_structure + + !-------------------------------------------------------------------------------------------------- !> @brief Allocate the components of the state structure for a given phase !-------------------------------------------------------------------------------------------------- diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90 index e062bd5c0..9ad3b78dd 100644 --- a/src/phase_mechanical.f90 +++ b/src/phase_mechanical.f90 @@ -169,14 +169,16 @@ submodule(phase) mechanical integer, intent(in) :: ph, en end function elastic_C66 - pure module function elastic_mu(ph,en) result(mu) + pure module function elastic_mu(ph,en,isotropic_bound) result(mu) real(pReal) :: mu integer, intent(in) :: ph, en + character(len=5), intent(in) :: isotropic_bound end function elastic_mu - pure module function elastic_nu(ph,en) result(nu) + pure module function elastic_nu(ph,en,isotropic_bound) result(nu) real(pReal) :: nu integer, intent(in) :: ph, en + character(len=5), intent(in) :: isotropic_bound end function elastic_nu end interface diff --git a/src/phase_mechanical_elastic.f90 b/src/phase_mechanical_elastic.f90 index 90dd8e761..c9d6e3439 100644 --- a/src/phase_mechanical_elastic.f90 +++ b/src/phase_mechanical_elastic.f90 @@ -8,7 +8,6 @@ submodule(phase:mechanical) elastic C_33, & C_44, & C_66 - character(len=pStringLen) :: modulus_type end type tParameters type(tParameters), allocatable, dimension(:) :: param @@ -58,8 +57,6 @@ module subroutine elastic_init(phases) if (phase_lattice(ph) == 'tI') & prm%C_66 = polynomial(elastic%asDict(),'C_66','T') - prm%modulus_type=elastic%get_asString('modulus_type',defaultVal='Voigt') - end associate end do @@ -105,17 +102,18 @@ end function elastic_C66 !-------------------------------------------------------------------------------------------------- !> @brief return shear modulus !-------------------------------------------------------------------------------------------------- -pure module function elastic_mu(ph,en) result(mu) +pure module function elastic_mu(ph,en,isotropic_bound) result(mu) integer, intent(in) :: & ph, & en + character(len=5), intent(in) :: isotropic_bound real(pReal) :: & mu associate(prm => param(ph)) - mu = lattice_equivalent_mu(elastic_C66(ph,en),prm%modulus_type) + mu = lattice_isotropic_mu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph)) end associate @@ -125,17 +123,18 @@ end function elastic_mu !-------------------------------------------------------------------------------------------------- !> @brief return Poisson ratio !-------------------------------------------------------------------------------------------------- -pure module function elastic_nu(ph,en) result(nu) +pure module function elastic_nu(ph,en,isotropic_bound) result(nu) integer, intent(in) :: & ph, & en + character(len=5), intent(in) :: isotropic_bound real(pReal) :: & nu associate(prm => param(ph)) - nu = lattice_equivalent_nu(elastic_C66(ph,en),prm%modulus_type) + nu = lattice_isotropic_nu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph)) end associate diff --git a/src/phase_mechanical_plastic_dislotungsten.f90 b/src/phase_mechanical_plastic_dislotungsten.f90 index c7fc8d2bf..538cf2109 100644 --- a/src/phase_mechanical_plastic_dislotungsten.f90 +++ b/src/phase_mechanical_plastic_dislotungsten.f90 @@ -35,6 +35,8 @@ submodule(phase:plastic) dislotungsten P_nS_neg integer :: & sum_N_sl !< total number of active slip system + character(len=5) :: & + isotropic_bound character(len=pStringLen), allocatable, dimension(:) :: & output logical :: & @@ -130,6 +132,8 @@ module function plastic_dislotungsten_init() result(myPlasticity) #else prm%output = pl%get_as1dString('output',defaultVal=emptyStringArray) #endif + + prm%isotropic_bound = pl%get_asString('isotropic_bound',defaultVal='Voigt') !-------------------------------------------------------------------------------------------------- ! slip related parameters @@ -333,7 +337,7 @@ module function dislotungsten_dotState(Mp,ph,en) result(dotState) dot_rho_dip => dotState(indexDotState(ph)%rho_dip(1):indexDotState(ph)%rho_dip(2)), & dot_gamma_sl => dotState(indexDotState(ph)%gamma_sl(1):indexDotState(ph)%gamma_sl(2))) - mu = elastic_mu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) T = thermal_T(ph,en) call kinetics(Mp,T,ph,en,& @@ -384,7 +388,7 @@ module subroutine dislotungsten_dependentState(ph,en) associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - dst%tau_pass(:,en) = elastic_mu(ph,en)*prm%b_sl & + dst%tau_pass(:,en) = elastic_mu(ph,en,prm%isotropic_bound)*prm%b_sl & * sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en))) Lambda_sl_inv = 1.0_pReal/prm%D & diff --git a/src/phase_mechanical_plastic_dislotwin.f90 b/src/phase_mechanical_plastic_dislotwin.f90 index 77f162fef..9723bec20 100644 --- a/src/phase_mechanical_plastic_dislotwin.f90 +++ b/src/phase_mechanical_plastic_dislotwin.f90 @@ -74,6 +74,8 @@ submodule(phase:plastic) dislotwin fcc_twinNucleationSlipPair ! ToDo: Better name? Is also use for trans character(len=:), allocatable :: & lattice_tr + character(len=5) :: & + isotropic_bound character(len=pStringLen), allocatable, dimension(:) :: & output logical :: & @@ -186,6 +188,8 @@ module function plastic_dislotwin_init() result(myPlasticity) prm%output = pl%get_as1dString('output',defaultVal=emptyStringArray) #endif + prm%isotropic_bound = pl%get_asString('isotropic_bound',defaultVal='Voigt') + !-------------------------------------------------------------------------------------------------- ! slip related parameters N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray) @@ -644,8 +648,8 @@ module function dislotwin_dotState(Mp,ph,en) result(dotState) dot_f_tw => dotState(indexDotState(ph)%f_tw(1):indexDotState(ph)%f_tw(2)), & dot_f_tr => dotState(indexDotState(ph)%f_tr(1):indexDotState(ph)%f_tr(2))) - mu = elastic_mu(ph,en) - nu = elastic_nu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) + nu = elastic_nu(ph,en,prm%isotropic_bound) T = thermal_T(ph,en) f_matrix = 1.0_pReal & @@ -732,7 +736,7 @@ module subroutine dislotwin_dependentState(ph,en) associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - mu = elastic_mu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) sumf_tw = sum(stt%f_tw(1:prm%sum_N_tw,en)) sumf_tr = sum(stt%f_tr(1:prm%sum_N_tr,en)) @@ -930,8 +934,8 @@ pure subroutine kinetics_tw(Mp,T,abs_dot_gamma_sl,ph,en,& associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - mu = elastic_mu(ph,en) - nu = elastic_nu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) + nu = elastic_nu(ph,en,prm%isotropic_bound) Gamma_sf = prm%Gamma_sf%at(T) tau_hat = 3.0_pReal*prm%b_tw(1)*mu/prm%L_tw & @@ -1006,8 +1010,8 @@ pure subroutine kinetics_tr(Mp,T,abs_dot_gamma_sl,ph,en,& associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - mu = elastic_mu(ph,en) - nu = elastic_nu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) + nu = elastic_nu(ph,en,prm%isotropic_bound) Gamma_sf = prm%Gamma_sf%at(T) tau_hat = 3.0_pReal*prm%b_tr(1)*mu/prm%L_tr & diff --git a/src/phase_mechanical_plastic_nonlocal.f90 b/src/phase_mechanical_plastic_nonlocal.f90 index 9010ac1c7..32752b6ac 100644 --- a/src/phase_mechanical_plastic_nonlocal.f90 +++ b/src/phase_mechanical_plastic_nonlocal.f90 @@ -115,6 +115,8 @@ submodule(phase:plastic) nonlocal sum_N_sl = 0 integer, dimension(:), allocatable :: & colinearSystem !< colinear system to the active slip system (only valid for fcc!) + character(len=5) :: & + isotropic_bound character(len=pStringLen), dimension(:), allocatable :: & output logical :: & @@ -241,6 +243,7 @@ module function plastic_nonlocal_init() result(myPlasticity) prm%output = pl%get_as1dString('output',defaultVal=emptyStringArray) #endif + prm%isotropic_bound = pl%get_asString('isotropic_bound',defaultVal='Voigt') prm%atol_rho = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal) ini%N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray) @@ -609,8 +612,8 @@ module subroutine nonlocal_dependentState(ph, en) associate(prm => param(ph),dst => dependentState(ph), stt => state(ph)) - mu = elastic_mu(ph,en) - nu = elastic_nu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) + nu = elastic_nu(ph,en,prm%isotropic_bound) rho = getRho(ph,en) stt%rho_forest(:,en) = matmul(prm%forestProjection_Edge, sum(abs(rho(:,edg)),2)) & @@ -880,8 +883,8 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en) associate(prm => param(ph),dst => dependentState(ph),del => deltaState(ph)) - mu = elastic_mu(ph,en) - nu = elastic_nu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) + nu = elastic_nu(ph,en,prm%isotropic_bound) !*** shortcut to state variables forall (s = 1:prm%sum_N_sl, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,ph),en) @@ -994,8 +997,8 @@ module subroutine nonlocal_dotState(Mp,timestep, & associate(prm => param(ph), dst => dependentState(ph), dot => dotState(ph), stt => state(ph)) - mu = elastic_mu(ph,en) - nu = elastic_nu(ph,en) + mu = elastic_mu(ph,en,prm%isotropic_bound) + nu = elastic_nu(ph,en,prm%isotropic_bound) Temperature = thermal_T(ph,en) tau = 0.0_pReal