re-fit data

some small adjustments, procedure is now reproducible using "parameters" repository
2023-01-08 00:25:43 +01:00 · 2023-01-08 00:25:43 +01:00 · 81870a6111
parent 8d9df30090
commit 81870a6111
12 changed files with 149 additions and 122 deletions
--- a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml
+++ b/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,T: -313.5e+5
-C_11,T^2: -107.3e+2
+C_11: 124.1e+9
+C_11,T: -3.148e+7
+C_11,T^2: -6.594e+3

-C_12: 91.55e+9
-C_12,T: -164.1e+5
-C_12,T^2: -681.6e+1
+C_12: 93.7e+9
+C_12,T: -1.657e+7
+C_12,T^2: -4.220e+3

-C_44: 42.63e+9
-C_44,T: -180.5e+5
-C_44,T^2: -353.8e+1
+C_44: 46.4e+9
+C_44,T: -1.775e+7
+C_44,T^2: -1.973e+3

-T_ref: 300
+T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml
+++ b/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^2: -1.016e+4
+C_11,T: -3.691e+7
+C_11,T^2: -9.790e+3

-C_12: 60.55e+9
-C_12,T: -8.307e+6
-C_12,T^2: -4.353e+3
+C_12: 60.5e+9
+C_12,T: -8.412e+6
+C_12,T^2: -3.972e+3

-C_44: 28.37e+9
-C_44,T: -1.418e+7
-C_44,T^2: -3.253e+3
+C_44: 28.4e+9
+C_44,T: -1.413e+7
+C_44,T^2: -3.408e+3

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Au.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Au.yaml
@ -1,11 +1,25 @@
 type: Hooke

 references:
-  - J.P. Hirth and J. Lothe,
-    Theory of Dislocations, 1982,
-    John Wiley & Sons,
-    page 837
+  - J.R. Neighbours and G.A. Alers,
+    Physical Review 111:707-712, 1958,
+    https://doi.org/10.1103/PhysRev.111.707,
+    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_12: 157.e+9
-C_44: 42.e+9
+C_11: 192.7e+9
+C_11,T: -3.472e+7
+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
--- a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
+++ b/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,T: -3.779e+7
-C_11,T^2: -2.536e+4
+C_11: 168.9e+9
+C_11,T: -3.332e+7
+C_11,T^2: -1.074e+4

-C_12: 121.5e+9
-C_12,T: -1.632e+7
-C_12,T^2: -1.116e+4
+C_12: 121.8e+9
+C_12,T: -1.402e+7
+C_12,T^2: -9.003e+3

-C_44: 75.59e+9
-C_44,T: -2.912e+7
-C_44,T^2: -1.669e+4
+C_44: 75.8e+9
+C_44,T: -2.555e+7
+C_44,T^2: -2.188e+3

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
+++ b/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,T: -4.678e+7
-C_11,T^2: -5.762e+4
+C_11: 232.2e+9
+C_11,T: -4.683e+7
+C_11,T^2: -5.988e+4

-C_12: 135.9e+9
-C_12,T: -1.695e+7
-C_12,T^2: 1.555e+3
+C_12: 136.4e+9
+C_12,T: -1.970e+7
+C_12,T^2: 3.760e+3

 C_44: 117.0e+9
-C_44,T: -2.047e+7
-C_44,T^2: -2.814e+2
+C_44,T: -2.015e+7
+C_44,T^2: -7.485e+2

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
+++ b/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,T: -6.380e+5
-C_11,T^2: -8.362e+4
+C_11: 243.9e+9
+C_11,T: -5.410e+7

-C_12: 156.7e+9
-C_12,T: 2.091e+7
-C_12,T^2: -4.675e+4
+C_12: 157.0e+9
+C_12,T: -9.352e+6

-C_44: 117.8e+9
-C_44,T: -3.800e+7
-C_44,T^2: 1.587e+4
+C_44: 117.9e+9
+C_44,T: -2.798e+7

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml
+++ b/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_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: 25.6e+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

--- a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
+++ b/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^2: -2.952e+4
+C_11,T: -4.967e+7
+C_11,T^2: -3.327e+4

 C_12: 150.0e+9
-C_12,T: -4.269e+6
-C_12,T^2: -6.429e+3
+C_12,T: -3.714e+6
+C_12,T^2: -7.414e+3

 C_44: 123.7e+9
-C_44,T: -3.618e+7
-C_44,T^2: -7.024e+3
+C_44,T: -3.621e+7
+C_44,T^2: -8.017e+3

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml
+++ b/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,T: -4.399e+7
-C_11,T^2: -2.645e+4
+C_11: 72.6e+9
+C_11,T: -4.135e+7

-C_12: 59.27e+9
-C_12,T: 1.058e+7
-C_12,T^2: 1.002e+4
+C_12: 59.4e+9
+C_12,T: 6.726e+6

-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_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
+C_66: 24.1e+9
+C_66,T: -1.709e+7

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml
+++ b/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+07
+C_11,T^2: -1.562e+05
+
+C_12: 204.6e+9
+C_12,T: -2.485e+07
+C_12,T^2: -1.182e+05
+
+C_44: 160.7e+9
+C_44,T: -1.028e+07
+C_44,T^2: 1.291e+04
+
+T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml
+++ b/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)
-  - 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)
+    fit to Tab. IV (T_min=77K, T_max=923K)

-C_11: 162.6e+9
-C_11,T: -6.150e+7
-C_11,T^2: -5.557e+2
+C_11: 162.5e+9
+C_11,T: -5.915e+7
+C_11,T^2: 1.156e+4

-C_33: 183.3e+9
-C_33,T: -1.655e+07
-C_33,T^2: -1.022e+04
+C_12: 91.8e+9
+C_12,T: 2.192e+7
+C_12,T^2: -1.621e+4

-C_44: 45.80e+9
-C_44,T: -2.936e+07
-C_44,T^2: 7.120e+02
+C_44: 46.8e+9
+C_44,T: -1.857e+7
+C_44,T^2: -3.745e+3

-C_12: 89.97e+9
-C_12,T: 2.776e+6
-C_12,T^2: -2.389e+4
+C_33: 180.6e+9
+C_33,T: -4.110e+7
+C_33,T^2: 7.330e+3

-C_13: 69.53e+9
-C_13,T: 1.057e+7
-C_13,T^2: -2.966e+3
+C_13: 68.9e+9
+C_13,T: 2.965e+6
+C_13,T^2: -5.767e+3

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_W.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_W.yaml
@ -1,20 +1,18 @@
 type: Hooke

 references:
-  - F.H. Featherston and J.R. Nieghbours,
-    Physical Review 130(4):1324-1333,
+  - 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. III (T_min=100K, T_max=300K)

-C_11: 523.6e+9
-C_11,T: -7.607e+7
-C_11,T^2: -1.551e+5
+C_11: 524.3e+9
+C_11,T: -4.794e+07

 C_12: 205.1e+9
-C_12,T: -2.843e+6
+C_12,T: -2.836e+06

-C_44: 160.8e+9
-C_44,T: -1.057e+7
-C_44,T^2: 9.933e+3
+C_44: 160.7e+9
+C_44,T: -1.269e+07

-T_ref: 293.15
+T_ref: 293.15