From 81870a6111517e71f9b37f7f01b0379d344ff07d Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 00:25:43 +0100 Subject: [PATCH] re-fit data some small adjustments, procedure is now reproducible using "parameters" repository --- .../phase/mechanical/elastic/Hooke_Ag.yaml | 26 +++++++------- .../phase/mechanical/elastic/Hooke_Al.yaml | 18 +++++----- .../phase/mechanical/elastic/Hooke_Au.yaml | 28 +++++++++++---- .../phase/mechanical/elastic/Hooke_Cu.yaml | 24 +++++++------ .../phase/mechanical/elastic/Hooke_Fe.yaml | 16 ++++----- .../phase/mechanical/elastic/Hooke_IN625.yaml | 17 ++++----- .../phase/mechanical/elastic/Hooke_Mg.yaml | 22 ++++++------ .../phase/mechanical/elastic/Hooke_Ni.yaml | 12 +++---- .../mechanical/elastic/Hooke_Sn-beta.yaml | 33 ++++++++--------- .../phase/mechanical/elastic/Hooke_Ta.yaml | 21 +++++++++++ .../phase/mechanical/elastic/Hooke_Ti.yaml | 36 +++++++++---------- .../phase/mechanical/elastic/Hooke_W.yaml | 18 +++++----- 12 files changed, 149 insertions(+), 122 deletions(-) create mode 100644 examples/config/phase/mechanical/elastic/Hooke_Ta.yaml diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml index 3b136a5c2..8d15c88b4 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml index 3550449a3..5ef2a41b2 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Au.yaml b/examples/config/phase/mechanical/elastic/Hooke_Au.yaml index 47afd262b..efea8b742 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml index d21324084..506cd8239 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml b/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml index 198a2b4d3..e307e94d3 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml index 1411de6f4..fefd0389b 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml b/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml index 06a6cfb62..752ddf0e4 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml index bf63ae047..28ad60f49 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml index a208c3aec..a55d85c76 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml new file mode 100644 index 000000000..f91cec1a6 --- /dev/null +++ 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 \ No newline at end of file diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml index 983452cd9..428723c95 100644 --- 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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_W.yaml b/examples/config/phase/mechanical/elastic/Hooke_W.yaml index bb333d6af..3bdaf6313 100644 --- 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 \ No newline at end of file