- Addition of an example of a material.config file for hcp material (cp-Ti).

- New Error Message #214 when elastic constants are not correctly defined.
- Error message when the c/a ratio for hcp is higher than 2 (no physical sense).

code/IO.f90

@@ -1539,6 +1539,8 @@ subroutine IO_error(error_ID,e,i,g,ext_msg)
    msg = 'unknown plasticity output:'
  case (213_pInt)
    msg = 'not enough values for material parameter:'
+ case (214_pInt)
+   msg = 'stiffness parameter close to zero:'
 
  case (252_pInt)
    msg = 'nonlocal plasticity works only for direct CPFEM, i.e. one grain per integration point'

code/config/material.config

@@ -463,6 +463,56 @@ atol_twinFrac       1.0e-7
 SFE_0K              -0.0396         # stacking fault energy at zero K; TWIP steel: -0.0526; Cu: -0.0396
 dSFE_dT             0.0002          # temperature dependance of stacking fault energy
 
+[cpTi-alpha]
+plasticity	phenopowerlaw
+elasticity	hooke
+
+# (output)                resistance_slip
+# (output)                shearrate_slip
+# (output)                resolvedstress_slip
+# (output)                totalshear
+# (output)                resistance_twin
+# (output)                shearrate_twin
+# (output)                resolvedstress_twin
+# (output)                totalvolfrac
+
+lattice_structure	hex
+covera_ratio	1.587
+# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
+c11	160e9
+c12	90e9
+c13	66.0e9
+c33	181.7e9
+c44	46.5e9
+# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
+nslip	3 3 0 6 0 0
+gdot0_slip	0.001
+n_slip	20
+tau0_slip	364.3e6 158.9e6 0 1140.9e6 0 0 # 158.9e6 1 1140.9e6 1 1
+tausat_slip	619.5e6 50e6 0 3673.1e6 0 0 # 1394.2e6 1 3673.1e6 1 1
+a_slip	2
+ntwin	0 0 0 0
+gdot0_twin	0.001 0 0 0
+n_twin	20
+tau0_twin	31e6 0 0 0 0
+s_pr	0
+twin_b	0
+twin_c	0
+twin_d	0
+twin_e	0
+h0_slipslip	15e6
+h0_sliptwin	15e6
+h0_twinslip	15e6
+h0_twintwin	15e6
+atol_resistance	1
+atol_shear	1
+# atol_twinfrac
+interaction_slipslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+interaction_sliptwin	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+interaction_twinslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+interaction_twintwin	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+#nonschmid_coefficients = 0
+
 #-------------------#
 <texture>
 #-------------------#

code/constitutive_phenopowerlaw.f90

@@ -27,7 +27,8 @@
 module constitutive_phenopowerlaw
  use prec, only: &
    pReal,&
-   pInt
+   pInt,&
+   tol_math_check
 
  implicit none
  private
@@ -282,22 +283,40 @@ subroutine constitutive_phenopowerlaw_init(myFile)
            constitutive_phenopowerlaw_CoverA(i) = IO_floatValue(line,positions,2_pInt)
          case ('c11')
            constitutive_phenopowerlaw_Cslip_66(1,1,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(1,1,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c12')
            constitutive_phenopowerlaw_Cslip_66(1,2,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(1,2,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c13')
            constitutive_phenopowerlaw_Cslip_66(1,3,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(1,3,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c22')
            constitutive_phenopowerlaw_Cslip_66(2,2,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(2,2,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c23')
            constitutive_phenopowerlaw_Cslip_66(2,3,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(2,3,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c33')
            constitutive_phenopowerlaw_Cslip_66(3,3,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(3,3,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c44')
            constitutive_phenopowerlaw_Cslip_66(4,4,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(4,4,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c55')
            constitutive_phenopowerlaw_Cslip_66(5,5,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(5,5,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('c66')
            constitutive_phenopowerlaw_Cslip_66(6,6,i) = IO_floatValue(line,positions,2_pInt)
+           if (abs(constitutive_phenopowerlaw_Cslip_66(6,6,i)) < tol_math_check) &
+             call IO_error(214_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
          case ('nslip')
            if (positions(1) < 1_pInt + Nchunks_SlipFamilies) then
              call IO_warning(50_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
@@ -362,37 +381,32 @@ subroutine constitutive_phenopowerlaw_init(myFile)
          case ('atol_twinfrac')
            constitutive_phenopowerlaw_aTolTwinfrac(i)   = IO_floatValue(line,positions,2_pInt)
          case ('interaction_slipslip')
-           if (positions(1) < 1_pInt + Nchunks_SlipSlip) then
+           if (positions(1) < 1_pInt + Nchunks_SlipSlip) &
              call IO_error(213_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
-           endif
            do j = 1_pInt, Nchunks_SlipSlip
              constitutive_phenopowerlaw_interaction_SlipSlip(j,i) = IO_floatValue(line,positions,1_pInt+j)
            enddo
          case ('interaction_sliptwin')
-           if (positions(1) < 1_pInt + Nchunks_SlipTwin) then
+           if (positions(1) < 1_pInt + Nchunks_SlipTwin) &
              call IO_error(213_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
-           endif
            do j = 1_pInt, Nchunks_SlipTwin
              constitutive_phenopowerlaw_interaction_SlipTwin(j,i) = IO_floatValue(line,positions,1_pInt+j)
            enddo
          case ('interaction_twinslip')
-           if (positions(1) < 1_pInt + Nchunks_TwinSlip) then
+           if (positions(1) < 1_pInt + Nchunks_TwinSlip) &
              call IO_error(213_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
-           endif
            do j = 1_pInt, Nchunks_TwinSlip
              constitutive_phenopowerlaw_interaction_TwinSlip(j,i) = IO_floatValue(line,positions,1_pInt+j)
            enddo
          case ('interaction_twintwin')
-           if (positions(1) < 1_pInt + Nchunks_TwinTwin) then
+           if (positions(1) < 1_pInt + Nchunks_TwinTwin) &
              call IO_error(213_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
-           endif
            do j = 1_pInt, Nchunks_TwinTwin
              constitutive_phenopowerlaw_interaction_TwinTwin(j,i) = IO_floatValue(line,positions,1_pInt+j)
            enddo
          case ('nonschmid_coefficients')
-           if (positions(1) < 1_pInt + Nchunks_nonSchmid) then
+           if (positions(1) < 1_pInt + Nchunks_nonSchmid) &
              call IO_error(213_pInt,ext_msg=trim(tag)//' ('//CONSTITUTIVE_PHENOPOWERLAW_label//')')
-           endif
            do j = 1_pInt,Nchunks_nonSchmid
              constitutive_phenopowerlaw_nonSchmidCoeff(j,i) = IO_floatValue(line,positions,1_pInt+j)
            enddo

code/lattice.f90

@@ -880,9 +880,8 @@ integer(pInt) function lattice_initializeStructure(struct,CoverA)
      endif
      
    case ('hex')
-     if (CoverA < 1.0_pReal) then                 ! checking physical significance of c/a
+     if (CoverA < 1.0_pReal .or. CoverA > 2.0_pReal) call IO_error(206_pInt)     ! checking physical significance of c/a
-       call IO_error(206_pInt)
+
-     endif
      lattice_hex_Nstructure = lattice_hex_Nstructure + 1_pInt  ! count instances of hex structures
      myStructure = 2_pInt + lattice_hex_Nstructure             ! 3,4,5,.. for hex
      myNslipSystem = lattice_hex_NslipSystem     ! size of slip system families

examples/MSC.Marc/material.config_cpTi-alpha

@@ -0,0 +1,125 @@
+# Material : cp-Ti (alpha)
+
+#####################
+<homogenization>
+#####################
+
+[SX]
+type isostrain
+Ngrains 1
+
+#####################
+<microstructure>
+#####################
+
+[Cube]
+crystallite	1
+(constituent) phase 1 texture 1 fraction 1.0
+
+[Cube]
+crystallite	1
+(constituent) phase 1 texture 2 fraction 1.0
+
+#####################
+<crystallite>
+#####################
+
+[essential_output]
+(output) texture
+(output) orientation
+(output) grainrotation  # deviation from initial orientation as axis (1-3) and angle in degree (4)
+(output) f              # deformation gradient tensor; synonyms: "defgrad"
+(output) p              # first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"
+
+# (output)	phase
+# (output)	texture
+# (output)	volume
+# (output)	orientation
+# (output)	eulerangles
+# (output)	grainorientation
+# (output)	grainorientationx
+# (output)	grainorientationy
+# (output)	grainorientationz
+# (output)	f
+# (output)	fe
+# (output)	fp
+# (output)	e
+# (output)	ee
+# (output)	p
+# (output)	s
+# (output)	lp
+# (output)	elasmatrix
+# (output)	ipcoords
+
+#####################
+<phase>
+#####################
+
+[Ti]
+plasticity	phenopowerlaw
+elasticity	hooke
+
+# (output)                resistance_slip
+# (output)                shearrate_slip
+# (output)                resolvedstress_slip
+# (output)                totalshear
+# (output)                resistance_twin
+# (output)                shearrate_twin
+# (output)                resolvedstress_twin
+# (output)                totalvolfrac
+
+lattice_structure	hex
+covera_ratio	1.587
+# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
+c11	160e9
+c12	90e9
+c13	66.0e9
+# c22
+# c23
+c33	181.7e9
+c44	46.5e9
+c66	35e9 # =0.5*(c11-c12)
+
+# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
+nslip	3 3 0 6 0 0
+gdot0_slip	0.001
+n_slip	20
+tau0_slip	364.3e6 158.9e6 0 1140.9e6 0 0 # 158.9e6 1 1140.9e6 1 1
+tausat_slip	619.5e6 50e6 0 3673.1e6 0 0 # 1394.2e6 1 3673.1e6 1 1
+a_slip	2
+
+ntwin	0 0 0 0
+gdot0_twin	0.001 0 0 0
+n_twin	20
+tau0_twin	31e6 0 0 0 0
+s_pr	0
+twin_b	0
+twin_c	0
+twin_d	0
+twin_e	0
+
+h0_slipslip	15e6
+h0_sliptwin	15e6
+h0_twinslip	15e6
+h0_twintwin	15e6
+
+atol_resistance	1
+atol_shear	1
+# atol_twinfrac
+
+interaction_slipslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+interaction_sliptwin	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+interaction_twinslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+interaction_twintwin	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+
+nonschmid_coefficients = 0
+
+#####################
+<texture>
+#####################
+
+[Cube]
+(gauss) phi1 0  Phi 0  phi2 0 scatter 0.0 fraction 1.0
+
+[Cube]
+(gauss) phi1 45  Phi 45  phi2 45 scatter 0.0 fraction 1.0