diff --git a/PRIVATE b/PRIVATE index 19a2a62de..0d639a9ba 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 19a2a62ded818e4843cf8a248ec6189ff9e4359b +Subproject commit 0d639a9ba41db279b0d2825c8e8eddf0ccd91326 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml index 90a0bd269..d21324084 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml @@ -1,9 +1,21 @@ type: Hooke references: - - https://www.mit.edu/~6.777/matprops/copper.htm, - fixed typo + - 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) -C_11: 168.3e+9 -C_12: 122.1e+9 -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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml b/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml index aa089d4b4..06a6cfb62 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml @@ -1,12 +1,29 @@ type: Hooke 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 + - L.J. Slutsky and C.W. Garland, + Physical Review 107(4):972-976, 1957, + https://doi.org/10.1103/PhysRev.107.972, + fit to Tab. I (T_min=100K, T_max=300K) -C_11: 59.3e+9 -C_33: 61.5e+9 -C_44: 16.4e+9 -C_12: 25.7e+9 -C_13: 21.4e+9 +C_11: 59.50e+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,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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml index 6bba784fb..bf63ae047 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml @@ -1,11 +1,21 @@ type: Hooke references: - - J.P. Hirth and J. Lothe, - Theory of Dislocations, 1982, - John Wiley & Sons, - page 837 + - G.A. Alers, + Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960, + https://doi.org/10.1016/0022-3697(60)90125-6, + fit to Tab. 2 (T_min=100K, T_max=700K) -C_11: 246.5e+9 -C_12: 147.3e+9 -C_44: 124.7e+9 +C_11: 251.0e+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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml index 79b7c04f7..983452cd9 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml @@ -1,12 +1,33 @@ type: Hooke references: - - L. Wang et al., - Acta Materialia 132:598-610, 2017, - https://doi.org/10.1016/j.actamat.2017.05.015 + - 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) -C_11: 162.4e+9 -C_33: 181.6e+9 -C_44: 47.2e+9 -C_12: 92.e+9 -C_13: 69.e+9 +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 diff --git a/examples/config/phase/mechanical/elastic/Hooke_W.yaml b/examples/config/phase/mechanical/elastic/Hooke_W.yaml index a1191f8c7..bb333d6af 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_W.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_W.yaml @@ -1,10 +1,20 @@ type: Hooke references: - - D. Cereceda et al., - International Journal of Plasticity 78:242-265, 2016, - https://doi.org/10.1016/j.ijplas.2015.09.002 + - F.H. Featherston and J.R. Nieghbours, + Physical Review 130(4):1324-1333, + https://doi.org/10.1103/PhysRev.130.1324, + fit to Tab. III (T_min=100K, T_max=300K) -C_11: 523.e+9 -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 diff --git a/examples/config/phase/thermal/Al.yaml b/examples/config/phase/thermal/Al.yaml index 485cc5a31..d2015a5b2 100644 --- a/examples/config/phase/thermal/Al.yaml +++ b/examples/config/phase/thermal/Al.yaml @@ -5,9 +5,9 @@ references: 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+02 -K_11,T: 2.068e-03 -K_11,T^2: -7.765e-05 +K_11: 2.380e+2 +K_11,T: 2.068e-3 +K_11,T^2: -7.765e-5 T_ref: 293.15 diff --git a/examples/config/phase/thermal/Cu.yaml b/examples/config/phase/thermal/Cu.yaml index 50e3fdc23..332ef7cc0 100644 --- a/examples/config/phase/thermal/Cu.yaml +++ b/examples/config/phase/thermal/Cu.yaml @@ -5,9 +5,9 @@ references: 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+02 -K_11,T: -8.119e-02 -K_11,T^2: 1.454e-05 +K_11: 4.039e+2 +K_11,T: -8.119e-2 +K_11,T^2: 1.454e-5 T_ref: 293.15 diff --git a/examples/config/phase/thermal/Fe.yaml b/examples/config/phase/thermal/Fe.yaml index 7fa8902bb..a8e06ed04 100644 --- a/examples/config/phase/thermal/Fe.yaml +++ b/examples/config/phase/thermal/Fe.yaml @@ -5,9 +5,9 @@ references: 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+01 -K_11,T: -1.051e-01 -K_11,T^2: 5.464e-05 +K_11: 8.055e+1 +K_11,T: -1.051e-1 +K_11,T^2: 5.464e-5 T_ref: 293.15 diff --git a/examples/config/phase/thermal/Ni.yaml b/examples/config/phase/thermal/Ni.yaml new file mode 100644 index 000000000..d71c15a3f --- /dev/null +++ b/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 diff --git a/examples/config/phase/thermal/W.yaml b/examples/config/phase/thermal/W.yaml index 2f9ef56e8..fb01c285a 100644 --- a/examples/config/phase/thermal/W.yaml +++ b/examples/config/phase/thermal/W.yaml @@ -5,9 +5,9 @@ references: 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+02 -K_11,T: -1.605e-01 -K_11,T^2: 1.160e-04 +K_11: 1.758e+2 +K_11,T: -1.605e-1 +K_11,T^2: 1.160e-4 T_ref: 293.15