Merge branch 're-fit-temperature-dependent-parameters' into 'development'

re-fit temperature dependend parameters

See merge request damask/DAMASK!696

PRIVATE

@@ -1 +1 @@
-Subproject commit b258fe86c2fb4bc74e5649a100328a38bcb3c997
+Subproject commit 547bfe56d67cba358a7bb9582f2f7c0e344befd8

examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -1,62 +0,0 @@
-type: dislotwin
-output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, f_tr]
-
-# Slip
-N_sl: [12]
-b_sl: [2.56e-10]
-Q_sl: [3.5e-19]
-p_sl: [0.325]
-q_sl: [1.55]
-B: [0.001]
-i_sl: [30.0]
-
-rho_mob_0: [1.0e+12]
-rho_dip_0: [1.0]
-
-v_0: [1.0e+4]
-tau_0: [3.5e+8]
-D_a: 1.0                     # minimum dipole distance / b
-Q_cl: 4.5e-19                # Activation energy for climb / J
-
-h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
-h_tw-sl: [0.0] # ToDo: values not known
-
-# Twin
-N_tw: [12]
-b_tw: [1.40e-10]
-L_tw: 1.8e-7
-i_tw: 10.0
-t_tw: [5.0e-8]
-p_tw: [3.0] # A
-
-h_tw-tw: [0.0, 1.0] # ToDo: values not known
-h_sl-tw: [0.0, 1.0, 1.0] # ToDo: values not known
-
-# Transformation
-N_tr: [12]
-b_tr: [1.40e-10]
-L_tr: 1.8e-7
-i_tr: 3.0
-t_tr: [1.0e-7]
-p_tr: [3.0] # B
-V_mol: 7.09e-6
-Delta_G: 1.33343932e+02
-Delta_G,T: 2.56640412
-Delta_G,T^2: 1.49524179e-03
-
-h_tr-tr: [1.0, 1.0]          # guessing
-h_sl-tr: [0.0, 1.0, 1.0]     # guessing
-
-# Twin & Transformation
-T_ref: 298.15
-Gamma_sf: 2.89394017e-02
-Gamma_sf,T: 1.22823814e-04
-Gamma_sf,T^2: 1.47322968e-07
-x_c: 1.0e-9
-V_cs: 1.67e-29
-
-a_cF: 3.62e-10
-c/a_hP: 1.633
-
-# Slip & Twin & Transformation
-D: 2.0e-5

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

@@ -4,10 +4,11 @@ references:
   - R.H. Bogaard et al.,
     Thermochimica Acta 218:373-393, 1993,
     https://doi.org/10.1016/0040-6031(93)80437-F,
-    fit to Fig. 6 (T_min=100K, T_max=1400K)
+    fit to Fig. 6 (T_min=100K, T_max=1200K)
 
-Alpha_11: 2.068e-08
+Alpha_11: 14.9e-6
-Alpha_11,T: 1.579e-09
+Alpha_11,T: 1.838e-08
-Alpha_11,T^2: 3.449e-13
+Alpha_11,T^2: -2.028e-11
+Alpha_11,T^3: 9.173e-15
 
 T_ref: 293.15

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

@@ -4,8 +4,8 @@ references:
   - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
     fit to image description (Scilab code)
 
-Alpha_11: 12.70371e-6
+Alpha_11: 10.2e-6
-Alpha_11,T: 7.54e-9
+Alpha_11,T: 1.260e-08
-Alpha_11,T^2: -1.0e-11
+Alpha_11,T^2: -1.000e-11
 
-T_ref: 273.0
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml

@@ -0,0 +1,16 @@
+type: thermalexpansion
+
+references:
+  - Z. Li and R.C. Bradt,
+    Journal of the American Ceramic Society 69(12):863-866, 1986,
+    https://doi.org/10.1111/j.1151-2916.1986.tb07385.x
+
+Alpha_11: 3.27e-6
+Alpha_11,T: 3.25e-9
+Alpha_11,T^2: -1.36e-12
+
+Alpha_33: 3.18e-6
+Alpha_33,T: 2.48e-9
+Alpha_33,T^2: -8.51e-13
+
+T_ref: 273.15

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

@@ -0,0 +1,12 @@
+type: thermalexpansion
+
+references:
+  - Z. Li and R.C. Bradt,
+    Journal of Materials Science 21:4366-4368, 1986,
+    https://doi.org/10.1007/BF01106557
+
+Alpha_11: 3.19e-6
+Alpha_11,T: 3.60e-9
+Alpha_11,T^2: -1.68e-12
+
+T_ref: 273.15

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

@@ -6,11 +6,11 @@ references:
     https://doi.org/10.1107/S0365110X62000742,
     fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
 
-Alpha_11: 1.639e-05
+Alpha_11: 16.4e-6
 Alpha_11,T: 1.799e-08
 Alpha_11,T^2: 1.734e-10
 
-Alpha_33: 3.263e-05
+Alpha_33: 32.6e-6
 Alpha_33,T: 1.387e-08
 Alpha_33,T^2: 5.794e-10
 

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

@@ -2,9 +2,9 @@ type: thermalexpansion
 
 references:
   - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fit to image description (Scilab code)
+    fit to Scilab code for generating the image (T_min=100ºC, T_max=400ºC)
 
-Alpha_11: 11.365e-6
+Alpha_11: 10.1e-6
-Alpha_11,T: 5.0e-9
+Alpha_11,T: 5.000e-09
 
-T_ref: 273.0
+T_ref: 293.15

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

@@ -3,21 +3,23 @@ type: Hooke
 references:
   - J.R. Neighbours and G.A. Alers,
     Physical Review 111:707-712, 1958,
-    https://doi.org/10.1103/PhysRev.111.707
+    https://doi.org/10.1103/PhysRev.111.707,
+    fit to Tab. I (T_min=100K, T_max=300K)
   - Y.A. Chang and L. Himmel,
     Journal of Applied Physics 37:3567-3572, 1966,
-    https://doi.org/10.1063/1.1708903
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
 
-C_11: 122.9e+9
+C_11: 124.1e+9
-C_11,T: -313.5e+5
+C_11,T: -3.148e+7
-C_11,T^2: -107.3e+2
+C_11,T^2: -6.594e+3
 
-C_12: 91.55e+9
+C_12: 93.7e+9
-C_12,T: -164.1e+5
+C_12,T: -1.657e+7
-C_12,T^2: -681.6e+1
+C_12,T^2: -4.220e+3
 
-C_44: 42.63e+9
+C_44: 46.4e+9
-C_44,T: -180.5e+5
+C_44,T: -1.775e+7
-C_44,T^2: -353.8e+1
+C_44,T^2: -1.973e+3
 
-T_ref: 300
+T_ref: 293.15

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

@@ -6,20 +6,20 @@ references:
     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
+    Journal of Physics and Chemistry of Solids 30:1197-1205, 1969,
     https://doi.org/10.1016/0022-3697(69)90377-1,
     fit to Tab. 2 (T_min=293K, T_max=900K)
 
 C_11: 106.9e+9
-C_11,T: -3.685e+7
+C_11,T: -3.691e+7
-C_11,T^2: -1.016e+4
+C_11,T^2: -9.790e+3
 
-C_12: 60.55e+9
+C_12: 60.5e+9
-C_12,T: -8.307e+6
+C_12,T: -8.412e+6
-C_12,T^2: -4.353e+3
+C_12,T^2: -3.972e+3
 
-C_44: 28.37e+9
+C_44: 28.4e+9
-C_44,T: -1.418e+7
+C_44,T: -1.413e+7
-C_44,T^2: -3.253e+3
+C_44,T^2: -3.408e+3
 
 T_ref: 293.15

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

@@ -1,11 +1,25 @@
 type: Hooke
 
 references:
-  - J.P. Hirth and J. Lothe,
+  - J.R. Neighbours and G.A. Alers,
-    Theory of Dislocations, 1982,
+    Physical Review 111:707-712, 1958,
-    John Wiley & Sons,
+    https://doi.org/10.1103/PhysRev.111.707,
-    page 837
+    fit to Tab. II (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. III (T_min=300K, T_max=800K)
 
-C_11: 186.e+9
+C_11: 192.7e+9
-C_12: 157.e+9
+C_11,T: -3.472e+7
-C_44: 42.e+9
+C_11,T^2: 1.102e+3
+
+C_12: 163.2e+9
+C_12,T: -2.607e+7
+C_12,T^2: 2.397e+3
+
+C_44: 42.2e+9
+C_44,T: -1.172e+7
+C_44,T^2: -3.078e+3
+
+T_ref: 293.15

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

@@ -1,21 +1,25 @@
 type: Hooke
 
 references:
-  - W.C. Overton, Jr. and J. Gaffney,
+  - W.C. Overton Jr. and J. Gaffney,
     Physical Review 98(4):969-977, 1955,
     https://doi.org/10.1103/PhysRev.98.969,
     fit to Tab. I (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
 
-C_11: 168.6e+9
+C_11: 168.9e+9
-C_11,T: -3.779e+7
+C_11,T: -3.332e+7
-C_11,T^2: -2.536e+4
+C_11,T^2: -1.074e+4
 
-C_12: 121.5e+9
+C_12: 121.8e+9
-C_12,T: -1.632e+7
+C_12,T: -1.402e+7
-C_12,T^2: -1.116e+4
+C_12,T^2: -9.003e+3
 
-C_44: 75.59e+9
+C_44: 75.8e+9
-C_44,T: -2.912e+7
+C_44,T: -2.555e+7
-C_44,T^2: -1.669e+4
+C_44,T^2: -2.188e+3
 
 T_ref: 293.15

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

@@ -6,16 +6,16 @@ references:
     https://doi.org/10.1063/1.1661710
     fit to Tab. II (T_min=25ºC, T_max=880ºC)
 
-C_11: 232.1e+9
+C_11: 232.2e+9
-C_11,T: -4.678e+7
+C_11,T: -4.683e+7
-C_11,T^2: -5.762e+4
+C_11,T^2: -5.988e+4
 
-C_12: 135.9e+9
+C_12: 136.4e+9
-C_12,T: -1.695e+7
+C_12,T: -1.970e+7
-C_12,T^2: 1.555e+3
+C_12,T^2: 3.760e+3
 
 C_44: 117.0e+9
-C_44,T: -2.047e+7
+C_44,T: -2.015e+7
-C_44,T^2: -2.814e+2
+C_44,T^2: -7.485e+2
 
 T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_IN625.yaml

@@ -4,18 +4,15 @@ references:
   - Wang et al.,
     Materials Science and Engineering:A 674:406-412, 2016,
     https://doi.org/10.1016/j.msea.2016.08.010,
-    fitted to Tab. 2 (last 3 rows)
+    fit to Tab. 2 (last 3 rows)
 
-C_11: 243.3e+9
+C_11: 243.9e+9
-C_11,T: -6.380e+5
+C_11,T: -5.410e+7
-C_11,T^2: -8.362e+4
 
-C_12: 156.7e+9
+C_12: 157.0e+9
-C_12,T: 2.091e+7
+C_12,T: -9.352e+6
-C_12,T^2: -4.675e+4
 
-C_44: 117.8e+9
+C_44: 117.9e+9
-C_44,T: -3.800e+7
+C_44,T: -2.798e+7
-C_44,T^2: 1.587e+4
 
 T_ref: 293.15

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

@@ -6,23 +6,23 @@ references:
     https://doi.org/10.1103/PhysRev.107.972,
     fit to Tab. I (T_min=100K, T_max=300K)
 
-C_11: 59.50e+9
+C_11: 59.5e+9
 C_11,T: -1.930e+7
 C_11,T^2: -1.215e+4
 
-C_33: 61.72e+9
+C_12: 25.6e+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_44: 16.5e+9
+C_44,T: -1.006e+7
+C_44,T^2: -7.692e+3
+
+C_33: 61.7e+9
+C_33,T: -2.175e+7
+C_33,T^2: -5.624e+3
+
+C_13: 21.5e+9
 C_13,T: -1.921e+6
 C_13,T^2: -4.283e+3
 

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

@@ -7,15 +7,15 @@ references:
     fit to Tab. 2 (T_min=100K, T_max=700K)
 
 C_11: 251.0e+9
-C_11,T: -4.998e+7
+C_11,T: -4.967e+7
-C_11,T^2: -2.952e+4
+C_11,T^2: -3.327e+4
 
 C_12: 150.0e+9
-C_12,T: -4.269e+6
+C_12,T: -3.714e+6
-C_12,T^2: -6.429e+3
+C_12,T^2: -7.414e+3
 
 C_44: 123.7e+9
-C_44,T: -3.618e+7
+C_44,T: -3.621e+7
-C_44,T^2: -7.024e+3
+C_44,T^2: -8.017e+3
 
 T_ref: 293.15

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

@@ -4,29 +4,24 @@ 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)
+    fit to Tab. IV (T_min=77K, T_max=300K)
 
-C_11: 72.90e+9
+C_11: 72.6e+9
-C_11,T: -4.399e+7
+C_11,T: -4.135e+7
-C_11,T^2: -2.645e+4
 
-C_12: 59.27e+9
+C_12: 59.4e+9
-C_12,T: 1.058e+7
+C_12,T: 6.726e+6
-C_12,T^2: 1.002e+4
 
-C_13: 35.80e+9
+C_44: 22.2e+9
+C_44,T: -1.870e+7
+
+C_33: 88.8e+9
+C_33,T: -5.381e+7
+
+C_13: 35.8e+9
 C_13,T: -2.870e+6
 
-C_33: 88.78e+9
+C_66: 24.1e+9
-C_33,T: -5.250e+7
+C_66,T: -1.709e+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_Ta.yaml

@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - F.H. Featherston and J.R. Neighbours,
+    Physical Review 130(4):1324-1333, 1963,
+    https://doi.org/10.1103/PhysRev.130.1324,
+    fit to Tab. II (T_min=100K, T_max=300K)
+
+C_11: 523.6e+9
+C_11,T: -7.704e+7
+C_11,T^2: -1.562e+5
+
+C_12: 204.6e+9
+C_12,T: -2.485e+7
+C_12,T^2: -1.182e+5
+
+C_44: 160.7e+9
+C_44,T: -1.028e+7
+C_44,T^2: 1.291e+4
+
+T_ref: 293.15

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

@@ -4,30 +4,26 @@ references:
   - E.S. Fisher and C.J. Renken,
     Physical Review 135(2A):A482-A494, 1964,
     https://doi.org/10.1103/PhysRev.135.A482,
-    fit to Tab. IV (T_min=150K, T_max=250K)
+    fit to Tab. IV (T_min=77K, T_max=923K)
-  - H. Ogi et al.,
-    Acta Materialia 52(7):2075-2080, 2004,
-    https://doi.org/10.1016/j.actamat.2004.01.002,
-    fit to Fig. 3 (T_min=300K, T_max=900K)
 
-C_11: 162.6e+9
+C_11: 162.5e+9
-C_11,T: -6.150e+7
+C_11,T: -5.915e+7
-C_11,T^2: -5.557e+2
+C_11,T^2: 1.156e+4
 
-C_33: 183.3e+9
+C_12: 91.8e+9
-C_33,T: -1.655e+07
+C_12,T: 2.192e+7
-C_33,T^2: -1.022e+04
+C_12,T^2: -1.621e+4
 
-C_44: 45.80e+9
+C_44: 46.8e+9
-C_44,T: -2.936e+07
+C_44,T: -1.857e+7
-C_44,T^2: 7.120e+02
+C_44,T^2: -3.745e+3
 
-C_12: 89.97e+9
+C_33: 180.6e+9
-C_12,T: 2.776e+6
+C_33,T: -4.110e+7
-C_12,T^2: -2.389e+4
+C_33,T^2: 7.330e+3
 
-C_13: 69.53e+9
+C_13: 68.9e+9
-C_13,T: 1.057e+7
+C_13,T: 2.965e+6
-C_13,T^2: -2.966e+3
+C_13,T^2: -5.767e+3
 
 T_ref: 293.15

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

@@ -1,20 +1,18 @@
 type: Hooke
 
 references:
-  - F.H. Featherston and J.R. Nieghbours,
+  - F.H. Featherston and J.R. Neighbours,
-    Physical Review 130(4):1324-1333,
+    Physical Review 130(4):1324-1333, 1963,
     https://doi.org/10.1103/PhysRev.130.1324,
     fit to Tab. III (T_min=100K, T_max=300K)
 
-C_11: 523.6e+9
+C_11: 524.3e+9
-C_11,T: -7.607e+7
+C_11,T: -4.794e+07
-C_11,T^2: -1.551e+5
 
 C_12: 205.1e+9
-C_12,T: -2.843e+6
+C_12,T: -2.836e+06
 
-C_44: 160.8e+9
+C_44: 160.7e+9
-C_44,T: -1.057e+7
+C_44,T: -1.269e+07
-C_44,T^2: 9.933e+3
 
 T_ref: 293.15

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

@@ -26,7 +26,7 @@ h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
 w: [2.992e-09] # 11b
 
 # values in Cereceda et al. are high, using parameters from Gröger et al.
-a_nonSchmid: [0.0, 0.56, 0.75] # Table 2
+a_nonSchmid: [0.0, 0.56, 0.75] # Tab. 2
 
 # (almost) no annhilation, adjustment needed for simulations beyond the yield point
 i_sl: [1]  # c, eq. (25)

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

@@ -40,7 +40,7 @@ nu_a: 50.e+9
 B: 1.e-2
 f_ed: 1.0  # k_3
 
-h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

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

@@ -40,7 +40,7 @@ nu_a: 50.e+9
 B: 1.e-3
 f_ed: 0.01  # k_3
 
-h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

examples/config/phase/thermal/Al.yaml

@@ -7,9 +7,11 @@ references:
 
 output: [T]
 
-K_11: 2.380e+2
+K_11: 2.374e+2
-K_11,T: 2.068e-3
+K_11,T: 8.952e-3
-K_11,T^2: -7.765e-5
+K_11,T^2: 2.650e-5
+K_11,T^3: -5.687e-7
+K_11,T^4: 6.407e-10
 
 T_ref: 293.15
 

examples/config/phase/thermal/Cu.yaml

@@ -2,14 +2,16 @@ 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)
+    fit to Tab. 2.4.1 (RRR=300, T_min=150K, T_max=1000K)
   - https://www.mit.edu/~6.777/matprops/copper.htm
 
 output: [T]
 
-K_11: 4.039e+2
+K_11: 4.005e+2
-K_11,T: -8.119e-2
+K_11,T: -1.075e-1
-K_11,T^2: 1.454e-5
+K_11,T^2: 3.293e-4
+K_11,T^3: -7.533e-7
+K_11,T^4: 5.223e-10
 
 T_ref: 293.15
 

examples/config/phase/thermal/Fe.yaml

@@ -2,14 +2,15 @@ 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)
+    fit to Tab. 4.4.1 (RRR=300, T_min=150K, T_max=1000K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 8.055e+1
+K_11: 8.034e+1
-K_11,T: -1.051e-1
+K_11,T: -1.216e-1
-K_11,T^2: 5.464e-5
+K_11,T^2: 1.327e-4
+K_11,T^3: -7.993e-8
 
 T_ref: 293.15
 

examples/config/phase/thermal/Ni.yaml

@@ -2,14 +2,16 @@ 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)
+    fit to Tab. 35R (T_min=80K, T_max=500K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 9.132e+1
+K_11: 9.311e+1
-K_11,T: -1.525e-1
+K_11,T: -8.719e-2
-K_11,T^2: 3.053e-4
+K_11,T^2: -3.793e-4
+K_11,T^3: -4.003e-6
+K_11,T^4: 2.676e-8
 
 T_ref: 293.15
 

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

@@ -2,18 +2,22 @@ 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)
+    fit to Tab. 61R (T_min=80K, T_max=500K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 7.414e+1
+K_11: 7.495e+1
-K_11,T: -6.465e-2
+K_11,T: -5.646e-2
-K_11,T^2: 2.066e-4
+K_11,T^2: 1.420e-5
+K_11,T^3: -5.390e-7
+K_11,T^4: 4.012e-9
 
-K_33: 5.147e+1
+K_33: 5.204e+1
-K_33,T: -4.506e-2
+K_33,T: -3.940e-2
-K_33,T^2: 1.435e-4
+K_33,T^2: 7.037e-6
+K_33,T^3: -3.738e-7
+K_33,T^4: 2.873e-9
 
 T_ref: 293.15
 

examples/config/phase/thermal/W.yaml

@@ -2,14 +2,16 @@ 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)
+    fit to Tab. 5.4.1 (RRR=300, T_min=100K, T_max=2000K)
   - https://www.mit.edu/~6.777/matprops/tungsten.htm
 
 output: [T]
 
-K_11: 1.758e+2
+K_11: 1.750e+2
-K_11,T: -1.605e-1
+K_11,T: -1.809e-1
-K_11,T^2: 1.160e-4
+K_11,T^2: 2.257e-4
+K_11,T^3: -1.395e-7
+K_11,T^4: 3.192e-11
 
 T_ref: 293.15
 

src/constants.f90

@@ -9,7 +9,7 @@ module constants
   public
 
   real(pReal), parameter :: &
-    T_ROOM = 293.15_pReal, &                                                                        !< Room temperature in K (20°C)
+    T_ROOM = 293.15_pReal, &                                                                        !< Room temperature (20°C) in K (https://en.wikipedia.org/wiki/ISO_1)
     K_B = 1.380649e-23_pReal, &                                                                     !< Boltzmann constant in J/Kelvin (https://doi.org/10.1351/goldbook)
     N_A = 6.02214076e23_pReal                                                                       !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook)
 

src/lattice.f90

@@ -2331,13 +2331,13 @@ subroutine selfTest
 
   call random_number(C)
   C = lattice_symmetrize_C66(C,'cI')
-  if (dNeq(lattice_isotropic_mu(C,'isostrain','cI'), lattice_isotropic_mu(C,'isostrain','hP'), 1.0e-9_pReal)) &
+  if (dNeq(lattice_isotropic_mu(C,'isostrain','cI'), lattice_isotropic_mu(C,'isostrain','hP'), 5.0e-9_pReal)) &
     error stop 'isotropic_mu/isostrain/cI-hP'
-  if (dNeq(lattice_isotropic_nu(C,'isostrain','cF'), lattice_isotropic_nu(C,'isostrain','cI'), 1.0e-9_pReal)) &
+  if (dNeq(lattice_isotropic_nu(C,'isostrain','cF'), lattice_isotropic_nu(C,'isostrain','cI'), 5.0e-9_pReal)) &
     error stop 'isotropic_nu/isostrain/cF-tI'
-  if (dNeq(lattice_isotropic_mu(C,'isostress','cI'), lattice_isotropic_mu(C,'isostress'), 1.0e-9_pReal)) &
+  if (dNeq(lattice_isotropic_mu(C,'isostress','cI'), lattice_isotropic_mu(C,'isostress'), 5.0e-9_pReal)) &
     error stop 'isotropic_mu/isostress/cI-hP'
-  if (dNeq(lattice_isotropic_nu(C,'isostress','cF'), lattice_isotropic_nu(C,'isostress'), 1.0e-9_pReal)) &
+  if (dNeq(lattice_isotropic_nu(C,'isostress','cF'), lattice_isotropic_nu(C,'isostress'), 5.0e-9_pReal)) &
     error stop 'isotropic_nu/isostress/cF-tI'
 
 end subroutine selfTest