From 8d9df300900e1ad0cd4a539012bb09a69536e19e Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 7 Jan 2023 22:01:03 +0100 Subject: [PATCH 01/10] legacy example - undocumented - not atomic --- .../Phase_Dislotwin_TWIP-Steel-FeMnC.yaml | 62 ------------------- 1 file changed, 62 deletions(-) delete mode 100644 examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml diff --git a/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml b/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml deleted file mode 100644 index 864a8d2bd..000000000 --- a/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml +++ /dev/null @@ -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 From 81870a6111517e71f9b37f7f01b0379d344ff07d Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 00:25:43 +0100 Subject: [PATCH 02/10] 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 From 1711bf32206ed7f2e0650f07be1bb96f57c4eeca Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 10:57:06 +0100 Subject: [PATCH 03/10] re-fit using correct scaling code is in 'parameters' repository --- .../mechanical/eigen/thermalexpansion_AISI304.yaml | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml index d96c253b9..492a82308 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml +++ b/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,T: 1.579e-09 -Alpha_11,T^2: 3.449e-13 +Alpha_11: 14.9e-6 +Alpha_11,T: 1.838e-08 +Alpha_11,T^2: -2.028e-11 +Alpha_11,T^3: 9.173e-15 -T_ref: 293.15 +T_ref: 293.15 \ No newline at end of file From b9195a121f6424e0af2a3a0eb7a271dd100ad6d6 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 10:57:36 +0100 Subject: [PATCH 04/10] commonly used scaling --- .../phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml index 1bbd4c012..6b83253a3 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml @@ -6,12 +6,12 @@ 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 -T_ref: 293.15 +T_ref: 293.15 \ No newline at end of file From 64fbfbb2060b795e730c10f693ec770074581b7c Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 10:58:01 +0100 Subject: [PATCH 05/10] re-fit with correct conversion between Celsius and Kelvin procedure is documented in the 'parameters' repository --- .../phase/mechanical/eigen/thermalexpansion_C35E.yaml | 8 ++++---- .../phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml | 8 ++++---- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml index 98937cea8..489785c58 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml +++ b/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,T: 7.54e-9 -Alpha_11,T^2: -1.0e-11 +Alpha_11: 10.2e-6 +Alpha_11,T: 1.260e-08 +Alpha_11,T^2: -1.000e-11 -T_ref: 273.0 +T_ref: 293.15 \ No newline at end of file diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml index d4b5d1df9..bdb8b0982 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml +++ b/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,T: 5.0e-9 +Alpha_11: 10.1e-6 +Alpha_11,T: 5.000e-09 -T_ref: 273.0 +T_ref: 293.15 \ No newline at end of file From eb74d5a09703aed7102f065197a37a60aa5ee009 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 11:47:11 +0100 Subject: [PATCH 06/10] polishing --- .../config/phase/mechanical/elastic/Hooke_Ta.yaml | 14 +++++++------- .../phase/mechanical/plastic/dislotungsten_W.yaml | 2 +- .../phase/mechanical/plastic/nonlocal_Al.yaml | 2 +- .../phase/mechanical/plastic/nonlocal_Ni.yaml | 2 +- src/constants.f90 | 2 +- 5 files changed, 11 insertions(+), 11 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml index f91cec1a6..354d66919 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml @@ -7,15 +7,15 @@ references: 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_11,T: -7.704e+7 +C_11,T^2: -1.562e+5 C_12: 204.6e+9 -C_12,T: -2.485e+07 -C_12,T^2: -1.182e+05 +C_12,T: -2.485e+7 +C_12,T^2: -1.182e+5 C_44: 160.7e+9 -C_44,T: -1.028e+07 -C_44,T^2: 1.291e+04 +C_44,T: -1.028e+7 +C_44,T^2: 1.291e+4 -T_ref: 293.15 \ No newline at end of file +T_ref: 293.15 diff --git a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml b/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml index a1332acc9..7c7a04c58 100644 --- a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml +++ b/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) diff --git a/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml b/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml index 451ce53db..0687b8b8d 100644 --- a/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml +++ b/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 diff --git a/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml b/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml index 68cf48f3c..5fbf8f9bc 100644 --- a/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml +++ b/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 diff --git a/src/constants.f90 b/src/constants.f90 index 7d1892e9d..1cdbcc128 100644 --- a/src/constants.f90 +++ b/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) From 976cfd501a39927e99beb54e6ceb927ff4fad77c Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 12:00:55 +0100 Subject: [PATCH 07/10] thermal expansion coefficients for SiC this material was the initial motivation for adding fourth order polynomials, but I could not find a reliable source for the graphs send to damask@mpie.de. It seems that the CTE levels off for even higher temperature which calls for a higher order polynomial --- PRIVATE | 2 +- .../eigen/thermalexpansion_SiC-alpha.yaml | 16 ++++++++++++++++ .../eigen/thermalexpansion_SiC-beta.yaml | 12 ++++++++++++ 3 files changed, 29 insertions(+), 1 deletion(-) create mode 100644 examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml create mode 100644 examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml diff --git a/PRIVATE b/PRIVATE index b258fe86c..547bfe56d 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit b258fe86c2fb4bc74e5649a100328a38bcb3c997 +Subproject commit 547bfe56d67cba358a7bb9582f2f7c0e344befd8 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml new file mode 100644 index 000000000..52bb982d5 --- /dev/null +++ b/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 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml new file mode 100644 index 000000000..6c521472a --- /dev/null +++ b/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 From 47e29f47fba433c20b6c6d1618156c3b970b2312 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 13:54:39 +0100 Subject: [PATCH 08/10] re-fit using higher order polynomial where appropriate. Code for fitting in "parameters" repository --- examples/config/phase/thermal/Al.yaml | 8 +++++--- examples/config/phase/thermal/Cu.yaml | 10 ++++++---- examples/config/phase/thermal/Fe.yaml | 9 +++++---- examples/config/phase/thermal/Ni.yaml | 10 ++++++---- examples/config/phase/thermal/Sn-beta.yaml | 18 +++++++++++------- examples/config/phase/thermal/W.yaml | 10 ++++++---- 6 files changed, 39 insertions(+), 26 deletions(-) diff --git a/examples/config/phase/thermal/Al.yaml b/examples/config/phase/thermal/Al.yaml index 1276f9a3f..b00dceebd 100644 --- a/examples/config/phase/thermal/Al.yaml +++ b/examples/config/phase/thermal/Al.yaml @@ -7,9 +7,11 @@ references: output: [T] -K_11: 2.380e+2 -K_11,T: 2.068e-3 -K_11,T^2: -7.765e-5 +K_11: 2.374e+2 +K_11,T: 8.952e-3 +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 diff --git a/examples/config/phase/thermal/Cu.yaml b/examples/config/phase/thermal/Cu.yaml index 3875dc8ef..09bd6d664 100644 --- a/examples/config/phase/thermal/Cu.yaml +++ b/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,T: -8.119e-2 -K_11,T^2: 1.454e-5 +K_11: 4.005e+2 +K_11,T: -1.075e-1 +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 diff --git a/examples/config/phase/thermal/Fe.yaml b/examples/config/phase/thermal/Fe.yaml index b569683f0..74e586d32 100644 --- a/examples/config/phase/thermal/Fe.yaml +++ b/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,T: -1.051e-1 -K_11,T^2: 5.464e-5 +K_11: 8.034e+1 +K_11,T: -1.216e-1 +K_11,T^2: 1.327e-4 +K_11,T^3: -7.993e-8 T_ref: 293.15 diff --git a/examples/config/phase/thermal/Ni.yaml b/examples/config/phase/thermal/Ni.yaml index 6544c197b..df501f30c 100644 --- a/examples/config/phase/thermal/Ni.yaml +++ b/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,T: -1.525e-1 -K_11,T^2: 3.053e-4 +K_11: 9.311e+1 +K_11,T: -8.719e-2 +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 diff --git a/examples/config/phase/thermal/Sn-beta.yaml b/examples/config/phase/thermal/Sn-beta.yaml index 99f2c3cee..5f22f4ece 100644 --- a/examples/config/phase/thermal/Sn-beta.yaml +++ b/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,T: -6.465e-2 -K_11,T^2: 2.066e-4 +K_11: 7.495e+1 +K_11,T: -5.646e-2 +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,T: -4.506e-2 -K_33,T^2: 1.435e-4 +K_33: 5.204e+1 +K_33,T: -3.940e-2 +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 diff --git a/examples/config/phase/thermal/W.yaml b/examples/config/phase/thermal/W.yaml index 5a9cb475f..81326321c 100644 --- a/examples/config/phase/thermal/W.yaml +++ b/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,T: -1.605e-1 -K_11,T^2: 1.160e-4 +K_11: 1.750e+2 +K_11,T: -1.809e-1 +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 From 384bb8a262480043f4de8dae58d18ba4d730cdec Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 14:09:51 +0100 Subject: [PATCH 09/10] avoid failing tests cause by limited floating point precision --- src/lattice.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index 85f0e5a9a..107ea27fc 100644 --- a/src/lattice.f90 +++ b/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 From 695d78eb357f17c9e87d942cda536cf11a95aad6 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 8 Jan 2023 14:32:13 +0100 Subject: [PATCH 10/10] have EOL and EOF --- .../config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml | 2 +- .../config/phase/mechanical/eigen/thermalexpansion_C35E.yaml | 2 +- .../config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml | 2 +- .../config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml | 2 +- examples/config/phase/mechanical/elastic/Hooke_W.yaml | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml index 492a82308..b266113ab 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml @@ -11,4 +11,4 @@ Alpha_11,T: 1.838e-08 Alpha_11,T^2: -2.028e-11 Alpha_11,T^3: 9.173e-15 -T_ref: 293.15 \ No newline at end of file +T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml index 489785c58..90dd0e6da 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml @@ -8,4 +8,4 @@ Alpha_11: 10.2e-6 Alpha_11,T: 1.260e-08 Alpha_11,T^2: -1.000e-11 -T_ref: 293.15 \ No newline at end of file +T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml index 6b83253a3..9f7ecb6a9 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml @@ -14,4 +14,4 @@ Alpha_33: 32.6e-6 Alpha_33,T: 1.387e-08 Alpha_33,T^2: 5.794e-10 -T_ref: 293.15 \ No newline at end of file +T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml index bdb8b0982..c0e9d1676 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml @@ -7,4 +7,4 @@ references: Alpha_11: 10.1e-6 Alpha_11,T: 5.000e-09 -T_ref: 293.15 \ No newline at end of file +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 3bdaf6313..2272316d3 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_W.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_W.yaml @@ -15,4 +15,4 @@ C_12,T: -2.836e+06 C_44: 160.7e+9 C_44,T: -1.269e+07 -T_ref: 293.15 \ No newline at end of file +T_ref: 293.15