Merge branch 'more-material-examples' into 'development'

added and curated example material.yaml files

See merge request damask/DAMASK!521

PRIVATE

@@ -1 +1 @@
-Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba
+Subproject commit 0d639a9ba41db279b0d2825c8e8eddf0ccd91326

examples/config/phase/AISI304.yaml

@@ -1,6 +1,7 @@
 references:
-  - H.M. Ledbetter
+  - H.M. Ledbetter,
-    physica status solidi (a) 85(1):89-96, 1984
+    physica status solidi (a) 85(1):89-96, 1984,
     https://doi.org/10.1002/pssa.2210850111
+
 lattice: cF
 rho: 7937.0

examples/config/phase/Ag.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Silver
+
 lattice: cF
 rho: 10490.0

examples/config/phase/Al.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Aluminium
+
 lattice: cF
 rho: 2700.0

examples/config/phase/Au.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Gold
+
 lattice: cF
 rho: 19300.0

examples/config/phase/Cu.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Copper
+
 lattice: cF
 rho: 8960.0

examples/config/phase/Fe.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Iron
+
 lattice: cI
 rho: 7874.0

examples/config/phase/Mg.yaml

@@ -2,6 +2,7 @@ references:
   - D. Tromans,
     International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
     https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
+
 lattice: hP
 c/a: 1.62350
 rho: 1740.0

examples/config/phase/Ni.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Nickel
+
 lattice: cF
 rho: 8908.0

examples/config/phase/Sn-beta.yaml

@@ -0,0 +1,9 @@
+references:
+  - J.A. Rayne and B.S. Chandrasekhar,
+    Physical Review 120(5):1658-1663, 1960,
+    https://doi.org/10.1103/PhysRev.120.1658
+  - https://en.wikipedia.org/wiki/Tin
+
+lattice: tI
+c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm)
+rho: 7265.0

examples/config/phase/Ti.yaml

@@ -1,6 +1,7 @@
 references:
   - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
   - https://en.wikipedia.org/wiki/Titanium
+
 lattice: hP
 c/a: 1.587
 rho: 4506.0

examples/config/phase/W.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Tungsten
+
 lattice: cI
 rho: 19300.0

examples/config/phase/bct.yaml

@@ -0,0 +1,2 @@
+lattice: tI
+c/a: 0.55

examples/config/phase/damage/anisobrittle_cubic.yaml

@@ -1,11 +1,13 @@
 type: anisobrittle
+
+output: [f_phi]
+
 N_cl: [3]
+
 g_crit: [0.5e+7]
 s_crit: [0.006666]
 dot_o: 1.e-3
 q: 20
 
-output: [f_phi]
-
 D_11: 1.0
 mu: 0.001

examples/config/phase/damage/isobrittle_generic.yaml

@@ -1,7 +1,7 @@
 type: isobrittle
-W_crit: 1400000.0
 
 output: [f_phi]
 
+W_crit: 1400000.0
 D_11: 1.0
 mu: 0.001

examples/config/phase/hcp.yaml

@@ -0,0 +1,2 @@
+lattice: hP
+c/a: 1.6333

examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml

@@ -1,7 +1,13 @@
 type: thermalexpansion
+
 references:
-  - R.H. Bogaard et al.
+  - R.H. Bogaard et al.,
-    Thermochimica Acta 218:373-393, 1993
+    Thermochimica Acta 218:373-393, 1993,
-    https://doi.org/10.1016/0040-6031(93)80437-F
+    https://doi.org/10.1016/0040-6031(93)80437-F,
-A_11: 15.0e-6
+    fit to Fig. 6 (T_min=100K, T_max=1400K)
-T_ref: 300.0
+
+A_11: 2.068e-08
+A_11,T: 1.579e-09
+A_11,T^2: 3.449e-13
+
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
 A_11: 23.1e-6
-T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
 A_11: 14.e-6
-T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml

@@ -1,8 +1,11 @@
 type: thermalexpansion
+
 references:
   - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fitted from image description (Scilab code)
+    fit to image description (Scilab code)
+
 A_11: 12.70371e-6
 A_11,T: 7.54e-9
 A_11,T^2: -1.0e-11
+
 T_ref: 273.0

examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
 A_11: 17.e-6
-T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
 A_11: 11.8e-6
-T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml

@@ -0,0 +1,17 @@
+type: thermalexpansion
+
+references:
+  - V.T. Deshpande and D.B. Sirdeshmukh,
+    Acta Crystallographica 15:294-295, 1962,
+    https://doi.org/10.1107/S0365110X62000742,
+    fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
+
+A_11: 1.639e-05
+A_11,T: 1.799e-08
+A_11,T^2: 1.734e-10
+
+A_33: 3.263e-05
+A_33,T: 1.387e-08
+A_33,T^2: 5.794e-10
+
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
 A_11: 4.5e-6
-T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml

@@ -1,7 +1,10 @@
 type: thermalexpansion
+
 references:
-  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg
+  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fitted from image description (Scilab code)
+    fit to image description (Scilab code)
+
 A_11: 11.365e-6
 A_11,T: 5.0e-9
+
 T_ref: 273.0

examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml

@@ -1,8 +1,10 @@
 type: Hooke
+
 references:
-  - H.M. Ledbetter
+  - H.M. Ledbetter,
-    physica status solidi (a) 85(1):89-96, 1984
+    physica status solidi (a) 85(1):89-96, 1984,
     https://doi.org/10.1002/pssa.2210850111
+
 C_11: 204.6e+9
 C_12: 137.7e+9
 C_44: 126.2e+9

examples/config/phase/mechanical/elastic/Hooke_Ag.yaml

@@ -1,4 +1,5 @@
 type: Hooke
+
 references:
   - J.R. Neighbours and G.A. Alers,
     Physical Review 111:707-712, 1958,
@@ -7,8 +8,6 @@ references:
     Journal of Applied Physics 37:3567-3572, 1966,
     https://doi.org/10.1063/1.1708903
 
-T_ref: 300
-
 C_11: 122.9e+9
 C_11,T: -313.5e+5
 C_11,T^2: -107.3e+2
@@ -20,3 +19,5 @@ C_12,T^2: -681.6e+1
 C_44: 42.63e+9
 C_44,T: -180.5e+5
 C_44,T^2: -353.8e+1
+
+T_ref: 300

examples/config/phase/mechanical/elastic/Hooke_Al.yaml

@@ -1,22 +1,25 @@
 type: Hooke
+
 references:
   - G.N. Kamm and G.A. Alers,
     Journal of Applied Physics 35:327-330, 1964,
-    https://doi.org/10.1063/1.1713309
+    https://doi.org/10.1063/1.1713309,
+    fit to Tab. I (T_min=100K, T_max=300K)
   - D. Gerlich and E.S. Fisher,
     Journal of Physics and Chemistry of Solids 30:1197-1205, 1969
-    https://doi.org/10.1016/0022-3697(69)90377-1
+    https://doi.org/10.1016/0022-3697(69)90377-1,
+    fit to Tab. 2 (T_min=293K, T_max=900K)
 
-T_ref: 300
+C_11: 106.9e+9
+C_11,T: -3.685e+7
+C_11,T^2: -1.016e+4
 
-C_11: 106.1e+9
+C_12: 60.55e+9
-C_11,T: -359.3e+5
+C_12,T: -8.307e+6
-C_11,T^2: -152.7e+2
+C_12,T^2: -4.353e+3
 
-C_12: 57.83e+9
+C_44: 28.37e+9
-C_12,T: -781.6e+4
+C_44,T: -1.418e+7
-C_12,T^2: -551.3e+1
+C_44,T^2: -3.253e+3
 
-C_44: 24.31e+9
+T_ref: 293.15
-C_44,T: -142.9e+5
-C_44,T^2: -404.6e+1

examples/config/phase/mechanical/elastic/Hooke_Au.yaml

@@ -1,9 +1,11 @@
 type: Hooke
+
 references:
   - J.P. Hirth and J. Lothe,
     Theory of Dislocations, 1982,
     John Wiley & Sons,
     page 837
+
 C_11: 186.e+9
 C_12: 157.e+9
 C_44: 42.e+9

examples/config/phase/mechanical/elastic/Hooke_Cu.yaml

@@ -1,7 +1,21 @@
 type: Hooke
+
 references:
-  - https://www.mit.edu/~6.777/matprops/copper.htm,
+  - W.C. Overton, Jr. and J. Gaffney,
-    fixed typo
+    Physical Review 98(4):969-977, 1955,
-C_11: 168.3e+9
+    https://doi.org/10.1103/PhysRev.98.969,
-C_12: 122.1e+9
+    fit to Tab. I (T_min=100K, T_max=300K)
-C_44: 75.7e+9
+
+C_11: 168.6e+9
+C_11,T: -3.779e+7
+C_11,T^2: -2.536e+4
+
+C_12: 121.5e+9
+C_12,T: -1.632e+7
+C_12,T^2: -1.116e+4
+
+C_44: 75.59e+9
+C_44,T: -2.912e+7
+C_44,T^2: -1.669e+4
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Fe.yaml

@@ -1,19 +1,21 @@
 type: Hooke
+
 references:
   - D.J. Dever,
     Journal of Applied Physics 43(8):3293-3301, 1972,
     https://doi.org/10.1063/1.1661710
+    fit to Tab. II (T_min=25ºC, T_max=880ºC)
 
-T_ref: 300
+C_11: 232.1e+9
+C_11,T: -4.678e+7
+C_11,T^2: -5.762e+4
 
-C_11: 231.7e+9
+C_12: 135.9e+9
-C_11,T: -47.6e+6
+C_12,T: -1.695e+7
-C_11,T^2: -54.4e+3
+C_12,T^2: 1.555e+3
 
-C_12: 135.8e+9
+C_44: 117.0e+9
-C_12,T: -12.9e+6
+C_44,T: -2.047e+7
-C_12,T^2: -7.3e+3
+C_44,T^2: -2.814e+2
 
-C_44: 116.8e+9
+T_ref: 293.15
-C_44,T: -19.4e+6
-C_44,T^2: -2.5e+3

examples/config/phase/mechanical/elastic/Hooke_Mg.yaml

@@ -1,10 +1,29 @@
 type: Hooke
+
 references:
-  - D. Tromans,
+  - L.J. Slutsky and C.W. Garland,
-    International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
+    Physical Review 107(4):972-976, 1957,
-    https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
+    https://doi.org/10.1103/PhysRev.107.972,
-C_11: 59.3e+9
+    fit to Tab. I (T_min=100K, T_max=300K)
-C_33: 61.5e+9
+
-C_44: 16.4e+9
+C_11: 59.50e+9
-C_12: 25.7e+9
+C_11,T: -1.930e+7
-C_13: 21.4e+9
+C_11,T^2: -1.215e+4
+
+C_33: 61.72e+9
+C_33,T: -2.175e+7
+C_33,T^2: -5.624e+3
+
+C_44: 16.46e+9
+C_44,T: -1.006e+7
+C_44,T^2: -7.692e+3
+
+C_12: 25.62e+9
+C_12,T: -2.216e+6
+C_12,T^2: -4.138e+3
+
+C_13: 21.46e+9
+C_13,T: -1.921e+6
+C_13,T^2: -4.283e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Ni.yaml

@@ -1,9 +1,21 @@
 type: Hooke
+
 references:
-  - J.P. Hirth and J. Lothe,
+  - G.A. Alers,
-    Theory of Dislocations, 1982,
+    Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960,
-    John Wiley & Sons,
+    https://doi.org/10.1016/0022-3697(60)90125-6,
-    page 837
+    fit to Tab. 2 (T_min=100K, T_max=700K)
-C_11: 246.5e+9
+
-C_12: 147.3e+9
+C_11: 251.0e+9
-C_44: 124.7e+9
+C_11,T: -4.998e+7
+C_11,T^2: -2.952e+4
+
+C_12: 150.0e+9
+C_12,T: -4.269e+6
+C_12,T^2: -6.429e+3
+
+C_44: 123.7e+9
+C_44,T: -3.618e+7
+C_44,T^2: -7.024e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml

@@ -1,8 +1,10 @@
 type: Hooke
+
 references:
   - S.A. Kim and W.L. Johnson,
     Materials Science & Engineering A 452-453:633-639, 2007,
     https://doi.org/10.1016/j.msea.2006.11.147
+
 C_11: 268.1e+9
 C_12: 111.2e+9
 C_44: 79.06e+9

examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml

@@ -0,0 +1,32 @@
+type: Hooke
+
+references:
+  - J.A. Rayne and B.S. Chandrasekhar,
+    Physical Review 120(5):1658-1663, 1960,
+    https://doi.org/10.1103/PhysRev.120.1658,
+    fit to Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K)
+
+C_11: 72.90e+9
+C_11,T: -4.399e+7
+C_11,T^2: -2.645e+4
+
+C_12: 59.27e+9
+C_12,T: 1.058e+7
+C_12,T^2: 1.002e+4
+
+C_13: 35.80e+9
+C_13,T: -2.870e+6
+
+C_33: 88.78e+9
+C_33,T: -5.250e+7
+C_33,T^2: 3.546e+3
+
+C_44: 22.26e+9
+C_44,T: -1.982e+7
+C_44,T^2: -8.711e+3
+
+C_66: 24.18e+9
+C_66,T: -1.806e+7
+C_66,T^2: -4.112e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml

@@ -1,4 +1,5 @@
 type: Hooke
+
 references:
   - D. Music et al.,
     Applied Physics Letters 99(19):191904, 2007,
@@ -6,6 +7,7 @@ references:
   - S.L. Wong et al.,
     Acta Materialia 118:140-151, 2016,
     https://doi.org/10.1016/j.actamat.2016.07.032
+
 C_11: 175.0e+9
 C_12: 115.0e+9
 C_44: 135.0e+9

examples/config/phase/mechanical/elastic/Hooke_Ti.yaml

@@ -1,10 +1,33 @@
 type: Hooke
+
 references:
-  - L. Wang et al.,
+  - E.S. Fisher and C.J. Renken,
-    Acta Materialia 132:598-610, 2017,
+    Physical Review 135(2A):A482-A494, 1964,
-    https://doi.org/10.1016/j.actamat.2017.05.015
+    https://doi.org/10.1103/PhysRev.135.A482,
-C_11: 162.4e+9
+    fit to Tab. IV (T_min=150K, T_max=250K)
-C_33: 181.6e+9
+  - H. Ogi et al.,
-C_44: 47.2e+9
+    Acta Materialia 52(7):2075-2080, 2004,
-C_12: 92.e+9
+    https://doi.org/10.1016/j.actamat.2004.01.002,
-C_13: 69.e+9
+    fit to Fig. 3 (T_min=300K, T_max=900K)
+
+C_11: 162.6e+9
+C_11,T: -6.150e+7
+C_11,T^2: -5.557e+2
+
+C_33: 183.3e+9
+C_33,T: -1.655e+07
+C_33,T^2: -1.022e+04
+
+C_44: 45.80e+9
+C_44,T: -2.936e+07
+C_44,T^2: 7.120e+02
+
+C_12: 89.97e+9
+C_12,T: 2.776e+6
+C_12,T^2: -2.389e+4
+
+C_13: 69.53e+9
+C_13,T: 1.057e+7
+C_13,T^2: -2.966e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_W.yaml

@@ -1,8 +1,20 @@
 type: Hooke
+
 references:
-  - D. Cereceda et al.,
+  - F.H. Featherston and J.R. Nieghbours,
-    International Journal of Plasticity 78:242-265, 2016,
+    Physical Review 130(4):1324-1333,
-    https://doi.org/10.1016/j.ijplas.2015.09.002
+    https://doi.org/10.1103/PhysRev.130.1324,
-C_11: 523.e+9
+    fit to Tab. III (T_min=100K, T_max=300K)
-C_12: 202.e+9
+
-C_44: 161.e+9
+C_11: 523.6e+9
+C_11,T: -7.607e+7
+C_11,T^2: -1.551e+5
+
+C_12: 205.1e+9
+C_12,T: -2.843e+6
+
+C_44: 160.8e+9
+C_44,T: -1.057e+7
+C_44,T^2: 9.933e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml

@@ -1,8 +1,10 @@
 type: Hooke
+
 references:
   - T. Maiti and P. Eisenlohr,
     Scripta Materialia 145:37-40, 2018,
     https://doi.org/10.1016/j.scriptamat.2017.09.047
+
 C_11: 1.e+8
 C_12: 1.e+6
 C_44: 4.95e+7

examples/config/phase/mechanical/plastic/dislotungsten_W.yaml

@@ -1,4 +1,5 @@
 type: dislotungsten
+
 references:
   - D. Cereceda et al.,
     International Journal of Plasticity 78:242-265, 2016,
@@ -6,8 +7,11 @@ references:
   - R. Gröger et al.,
     Acta Materialia 56(19):5412-5425, 2008,
     https://doi.org/10.1016/j.actamat.2008.07.037
+
 output: [Lambda_sl]
+
 N_sl: [12]
+
 b_sl: [2.72e-10]
 rho_mob_0: [1.0e+9]  # estimated from section 3.2
 rho_dip_0: [1.0]     # not given

examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml

@@ -1,4 +1,5 @@
 type: dislotwin
+
 references:
   - K. Sedighiani et al.,
     International Journal of Plasticity 134:102779, 2020,
@@ -6,8 +7,11 @@ references:
   - K. Sedighiani et al.,
     Mechanics of Materials, 164:104117, 2022,
     https://doi.org/10.1016/j.mechmat.2021.104117
+
 output: [rho_dip, rho_mob]
+
 N_sl: [12, 12]
+
 b_sl: [2.49e-10, 2.49e-10]
 rho_mob_0: [2.81e12, 2.8e+12]
 rho_dip_0: [1.0, 1.0] # not given

examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml

@@ -1,9 +1,12 @@
 type: isotropic
+
 references:
   - T. Maiti and P. Eisenlohr,
     Scripta Materialia 145:37-40, 2018,
     https://doi.org/10.1016/j.scriptamat.2017.09.047
+
 output: [xi]
+
 dot_gamma_0: 0.001
 n: 20.
 xi_0: 0.3e+6

examples/config/phase/mechanical/plastic/nonlocal_Al.yaml

@@ -1,10 +1,13 @@
 type: nonlocal
+
 references:
-  C. Kords,
+  - C. Kords,
     On the role of dislocation transport in the constitutive description of crystal plasticity,
     RWTH Aachen 2013,
     http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+
 output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+
 N_sl: [12]
 
 b_sl: [2.86e-10]

examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml

@@ -1,10 +1,13 @@
 type: nonlocal
+
 references:
-  C. Kords,
+  - C. Kords,
     On the role of dislocation transport in the constitutive description of crystal plasticity,
     RWTH Aachen 2013,
     http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+
 output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+
 N_sl: [12]
 
 b_sl: [2.48e-10]

examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - W.F. Hosford et al.,
     Acta Metallurgica 8(3):187-199, 1960,
@@ -7,8 +8,11 @@ references:
   - U.F. Kocks,
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12]
+
 n_sl: 20
 a_sl: 3.1
 h_0_sl-sl: 1.7e+8

examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - D. Ma et al.,
     Acta Materialia 103:796-808, 2016,
@@ -9,8 +10,11 @@ references:
   - U.F. Kocks,
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12]
+
 n_sl: 83.3
 a_sl: 1.0
 h_0_sl-sl: 75.0e+6

examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - T Takeuchi,
     Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
@@ -7,8 +8,11 @@ references:
   - U.F. Kocks,
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12]
+
 n_sl: 20
 a_sl: 1.0
 h_0_sl-sl: 2.4e+8

examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - C.C. Tasan et al.,
     Acta Materialia 81:386-400, 2014,
@@ -6,8 +7,11 @@ references:
   - U.F. Kocks,
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12, 12]
+
 n_sl: 20
 a_sl: 2.25
 h_0_sl-sl: 1.0e+9

examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - F. Wang et al.,
     Acta Materialia 80:77-93, 2014,

examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml

@@ -0,0 +1,33 @@
+type: phenopowerlaw
+
+references:
+  - A. Chakraborty and P. Eisenlohr,
+    Journal of Applied Physics 124:025302, 2018,
+    https://doi.org/10.1063/1.5029933
+
+output: [xi_sl, gamma_sl]
+
+N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
+
+n_sl: 6.0
+a_sl: 2.0
+h_0_sl-sl: 20.0e+6
+xi_0_sl:   [8.5e+6,  4.3e+6, 10.4e+6, 4.5e+6,  5.6e+6,  5.1e+6,  7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
+xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
+h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, # 50
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, # 100
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0, -1.0, -1.0,  1.0,  1.0, -1.0, -1.0,  1.0,  1.0,  1.0, # 150
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
+dot_gamma_0_sl: 2.6e-8

examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - C. Zambaldi et al.,
     Journal of Materials Research 27(1):356-367, 2021,
@@ -6,9 +7,11 @@ references:
   - L. Wang et al.,
     Acta Materialia 132:598-610, 2017,
     https://doi.org/10.1016/j.actamat.2017.05.015
+
 output: [gamma_sl]
 
 N_sl: [3, 3, 0, 12]   # basal, prism, -, 1. pyr<c+a>
+
 n_sl: 20
 a_sl: 2.0
 dot_gamma_0_sl: 0.001

examples/config/phase/thermal/AISI304.yaml

@@ -5,5 +5,6 @@ references:
   - R.H. Bogaard et al.
     Thermochimica Acta 218:373-393, 1993
     https://doi.org/10.1016/0040-6031(93)80437-F
+
 C_p: 470.0
 K_11: 14.34

examples/config/phase/thermal/Al.yaml

@@ -1,5 +1,14 @@
 references:
-  - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
+  - J.G. Hust and A.B. Lankford,
+    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
+    US Department of Commerce, Boulder, Colorado, 1984,
+    fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+
+K_11: 2.380e+2
+K_11,T: 2.068e-3
+K_11,T^2: -7.765e-5
+
+T_ref: 293.15
+
 C_p: 910.0
-K_11: 236.0

examples/config/phase/thermal/Au.yaml

@@ -1,4 +1,5 @@
 references:
   - https://de.wikipedia.org/wiki/Gold
+
 C_p: 128.0
 K_11: 320.0

examples/config/phase/thermal/Cu.yaml

@@ -1,4 +1,14 @@
 references:
+  - J.G. Hust and A.B. Lankford,
+    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
+    US Department of Commerce, Boulder, Colorado, 1984,
+    fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
   - https://www.mit.edu/~6.777/matprops/copper.htm
+
+K_11: 4.039e+2
+K_11,T: -8.119e-2
+K_11,T^2: 1.454e-5
+
+T_ref: 293.15
+
 C_p: 385.0
-K_11: 401.0

examples/config/phase/thermal/Fe.yaml

@@ -0,0 +1,14 @@
+references:
+  - J.G. Hust and A.B. Lankford,
+    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
+    US Department of Commerce, Boulder, Colorado, 1984,
+    fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
+  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+
+K_11: 8.055e+1
+K_11,T: -1.051e-1
+K_11,T^2: 5.464e-5
+
+T_ref: 293.15
+
+C_p: 450.0

examples/config/phase/thermal/Ni.yaml

@@ -0,0 +1,14 @@
+references:
+  - Y.S. Touloukian et al.,
+    TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
+    IFI/Plenum, 1970,
+    fit to Tab. 35R (T_min=150K, T_max=500K)
+  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+
+K_11: 9.132e+1
+K_11,T: -1.525e-1
+K_11,T^2: 3.053e-4
+
+T_ref: 293.15
+
+C_p: 440.0

examples/config/phase/thermal/Sn-beta.yaml

@@ -0,0 +1,18 @@
+references:
+  - Y.S. Touloukian et al.,
+    TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
+    IFI/Plenum, 1970,
+    fit to Tab. 61R (T_min=100K, T_max=400K)
+  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+
+K_11: 7.414e+1
+K_11,T: -6.465e-2
+K_11,T^2: 2.066e-4
+
+K_33: 5.147e+1
+K_33,T: -4.506e-2
+K_33,T^2: 1.435e-4
+
+T_ref: 293.15
+
+C_p: 210.0

examples/config/phase/thermal/W.yaml

@@ -1,4 +1,14 @@
 references:
+  - J.G. Hust and A.B. Lankford,
+    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
+    US Department of Commerce, Boulder, Colorado, 1984,
+    fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
   - https://www.mit.edu/~6.777/matprops/tungsten.htm
+
+K_11: 1.758e+2
+K_11,T: -1.605e-1
+K_11,T^2: 1.160e-4
+
+T_ref: 293.15
+
 C_p: 132.51
-K_11: 178.0

examples/config/phase/thermal/source/dissipation_generic.yaml

@@ -1,2 +1,3 @@
 type: dissipation
+
 kappa: .9

examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml

@@ -1,3 +1,4 @@
 type: externalheat
+
 f_T: [1, 1, 0, 0]
 t_n: [0, 500, 500.001, 1000]

examples/config/phase/thermal/steel-0.5C.yaml

@@ -1,5 +1,6 @@
 references:
   - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+
 C_p: 490.0
 K_11: 54.0

src/phase_thermal.f90

@@ -96,17 +96,24 @@ module subroutine thermal_init(phases)
 
   do ph = 1, phases%length
     Nmembers = count(material_phaseID == ph)
-    allocate(current(ph)%T(Nmembers),source=300.0_pReal)
+    allocate(current(ph)%T(Nmembers),source=T_ROOM)
     allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
     phase => phases%get(ph)
     thermal => phase%get('thermal',defaultVal=emptyDict)
-    param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal)                                 ! ToDo: make mandatory?
+
-    param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal)                             ! ToDo: make mandatory?
+    ! ToDo: temperature dependency of K and C_p
-    param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal)                             ! ToDo: depends on symmtery
+    if (thermal%length > 0) then
+      param(ph)%C_p = thermal%get_asFloat('C_p')
+      param(ph)%K(1,1) = thermal%get_asFloat('K_11')
+      if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33')
       param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
 
       sources => thermal%get('source',defaultVal=emptyList)
       thermal_Nsources(ph) = sources%length
+    else
+      thermal_Nsources(ph) = 0
+    end if
+
     allocate(thermalstate(ph)%p(thermal_Nsources(ph)))
 
   enddo