current state of example configuration files

MarDiehl · MarDiehl · commit 8624334841ba · 2025-05-27T06:05:31.000+02:00
new materials, all include output
diff --git a/examples/config/homogenization/damage/pass_direct.yaml b/examples/config/homogenization/damage/pass_direct.yaml
@@ -1,3 +1,4 @@
 # For single point calculations, requires N_constituents = 1
 type: pass
-output: ['T']
+
+output: [phi]
diff --git a/examples/config/homogenization/mechanical/RGC_8grains.yaml b/examples/config/homogenization/mechanical/RGC_8grains.yaml
@@ -1,8 +1,10 @@
 # For Relaxed Grain Cluster homogenization, requires N_constituents = 8
 type: RGC
+
+output: [F, P, M, Delta_V, max_dot_a, avg_dot_a]
+
 D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
 a_g: [0.0, 0.0, 0.0]
 c_alpha: 2.0
 cluster_size: [2, 2, 2]
-output: [M, Delta_V, avg_dot_a, max_dot_a]
 xi_alpha: 10.0
diff --git a/examples/config/homogenization/mechanical/isostrain_polycrystal.yaml b/examples/config/homogenization/mechanical/isostrain_polycrystal.yaml
@@ -1,3 +1,4 @@
 # For Taylor homogenization with N_constituents > 1
 type: isostrain
-output: ['F', 'P']
+
+output: [F, P]
diff --git a/examples/config/homogenization/mechanical/pass_direct.yaml b/examples/config/homogenization/mechanical/pass_direct.yaml
@@ -1,3 +1,4 @@
 # For single point calculations, requires N_constituents = 1
 type: pass
-output: ['F', 'P']
+
+output: [F, P]
diff --git a/examples/config/homogenization/thermal/isotemperature_polycrystal.yaml b/examples/config/homogenization/thermal/isotemperature_polycrystal.yaml
@@ -1,3 +1,4 @@
 # For homogenization with N_constituents > 1
 type: isotemperature
-output: ['T']
+
+output: [T]
diff --git a/examples/config/homogenization/thermal/pass_direct.yaml b/examples/config/homogenization/thermal/pass_direct.yaml
@@ -1,3 +1,4 @@
 # For single point calculations, requires N_constituents = 1
 type: pass
-output: ['T']
+
+output: [T]
diff --git a/examples/config/phase/damage/anisobrittle_cubic.yaml b/examples/config/phase/damage/anisobrittle_cubic.yaml
@@ -1,6 +1,6 @@
 type: anisobrittle
 
-output: [f_phi]
+output: [Psi_D]
 
 N_cl: [3]
 
diff --git a/examples/config/phase/damage/isobrittle_generic.yaml b/examples/config/phase/damage/isobrittle_generic.yaml
@@ -1,6 +1,6 @@
 type: isobrittle
 
-output: [f_phi]
+output: [r_W]
 
 G_crit: 1400000.0
 l_c: 1.0
diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Si.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Si.yaml
@@ -1,10 +1,10 @@
 type: thermalexpansion
 
 references:
-  - C. Bourgeois,
-    Proceedings of International Frequency Control Symposium 791-799, 1997
-    https://doi.org/10.1109/freq.1997.639192
-    Table I
+  - C. Bourgeois et al.,
+    Proceedings of International Frequency Control Symposium 791-799, 1997,
+    https://doi.org/10.1109/freq.1997.639192,
+    Table I (T_min=-93ºC, T_max=106ºC)
 
 Alpha_11: 2.84e-6
 Alpha_11,T: 8.5e-9
diff --git a/examples/config/phase/mechanical/elastic/Hooke_Nb.yaml b/examples/config/phase/mechanical/elastic/Hooke_Nb.yaml
@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - P.E. Armstrong, J.M. Dickinson, and H.L. Brown
+    Transactions of the Metallurgical Society of AIME 236:1404-1408, 1966
+    fit to Fig. 4 and 5 (T_min=73K, T_max=973K)
+
+C_11: 2.37e+11
+C_11,T: -2.29e+07
+C_11,T^2: 1.84e+04
+
+C_12: 1.22e+11
+C_12,T: -2.29e+07
+C_12,T^2: 1.40e+04
+
+C_44: 2.83e+10
+C_44,T: -1.97e+06
+C_44,T^2: 2.10e+04
+C_44,T^3: -1.56e+01
+
+T_ref: 293.15
diff --git a/examples/config/phase/mechanical/elastic/Hooke_Si.yaml b/examples/config/phase/mechanical/elastic/Hooke_Si.yaml
@@ -1,10 +1,10 @@
 type: Hooke
 
 references:
-  - C. Bourgeois,
-    Proceedings of International Frequency Control Symposium 791-799, 1997
-    https://doi.org/10.1109/freq.1997.639192
-    Table III and Table IV (p-type)
+  - C. Bourgeois et al.,
+    Proceedings of International Frequency Control Symposium 791-799, 1997,
+    https://doi.org/10.1109/freq.1997.639192,
+    Table III and Table IV (p-type, T_min=0ºC, T_max=110ºC)
 
 C_11: 165.64e+9
 C_11,T: -73.25e-6
diff --git a/examples/config/phase/mechanical/elastic/Hooke_SiC-6H.yaml b/examples/config/phase/mechanical/elastic/Hooke_SiC-6H.yaml
@@ -0,0 +1,12 @@
+type: Hooke
+
+references:
+  - M. Kamitani et al.,
+    Journal of Applied Physics 82:3152-3154, 1997,
+    https://doi.org/10.1063/1.366100
+
+C_11: 501.e+9
+C_12: 111.e+9
+C_44: 163.e+9
+C_33: 553.e+9
+C_13: 52.e+9
diff --git a/examples/config/phase/mechanical/elastic/Hooke_X6CrNiMo17-12-2.yaml b/examples/config/phase/mechanical/elastic/Hooke_X6CrNiMo17-12-2.yaml
@@ -6,13 +6,13 @@ references:
     https://doi.org/10.1007/s11661-006-0129-4,
     fit to Fig. 6 (solid lines, T_min=0°C, T_max=600°C)
 
-C_11: 118.6e+9
-C_11,T: -5.491e+7
+C_11: 229.0e+9
+C_11,T: -1.058e+8
 
 C_12: 154.2e+9
 C_12,T: -6.059e+7
 
-C_44: 229.0e+9
-C_44,T: -1.058e+8
+C_44: 118.6e+9
+C_44,T: -5.491e+7
 
 T_ref: 293.15
diff --git a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml b/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
@@ -8,7 +8,7 @@ references:
     Acta Materialia 56(19):5412-5425, 2008,
     https://doi.org/10.1016/j.actamat.2008.07.037
 
-output: [Lambda_sl]
+output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass]
 
 N_sl: [12]
 
diff --git a/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml b/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
@@ -8,13 +8,13 @@ references:
     Mechanics of Materials, 164:104117, 2022,
     https://doi.org/10.1016/j.mechmat.2021.104117
 
-output: [rho_dip, rho_mob]
+output: [rho_dip, rho_mob, gamma_sl, Lambda_sl, tau_pass]
 
 N_sl: [12, 12]
 
 f_edge: [1.0, 1.0]
 b_sl: [2.49e-10, 2.49e-10]
-rho_mob_0: [2.81e+12, 2.8e+12]
+rho_mob_0: [2.81e+12, 2.81e+12]
 rho_dip_0: [1.0, 1.0] # not given
 v_0: [1.4e+3, 1.4e+3]
 Q_sl: [1.57e-19, 1.57e-19] # Delta_F
diff --git a/examples/config/phase/mechanical/plastic/dislotwin_IN625.yaml b/examples/config/phase/mechanical/plastic/dislotwin_IN625.yaml
@@ -2,7 +2,7 @@ type: dislotwin
 
 references:
   - N. Prabhu and M. Diehl,
-    Integrating Materials and Manufacturing Innovation 13:xx-yy, 2008,
+    Integrating Materials and Manufacturing Innovation 13:804-826, 2024,
     https://doi.org/10.1007/s40192-024-00359-1,
     Table 3(d)
   - R. Madec and L.P. Kubin,
@@ -14,7 +14,7 @@ references:
     https://doi.org/10.1016/j.actamat.2008.08.012,
     Table 1 (self and coplanar)
 
-output: [rho_dip, rho_mob]
+output: [rho_dip, rho_mob, gamma_sl, Lambda_sl, tau_pass]
 
 N_sl: [12]
 
diff --git a/examples/config/phase/mechanical/plastic/kinehardening_X2CrNiMo18-15-4.yaml b/examples/config/phase/mechanical/plastic/kinehardening_X2CrNiMo18-15-4.yaml
@@ -5,7 +5,7 @@ references:
     International Journal of Fatigue 36(1):181-193, 2012,
     https://doi.org/10.1016/j.ijfatigue.2011.07.008
 
-output: [xi, chi, chi_flip, gamma_flip, gamma, sgn(gamma)]
+output: [xi, chi, sgn(gamma), chi_flip, gamma_flip, gamma]
 
 N_sl: [12]
 
diff --git a/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml b/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml
@@ -6,7 +6,25 @@ references:
     RWTH Aachen 2013,
     http://publications.rwth-aachen.de/record/229993/files/4862.pdf
 
-output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+output:
+  - rho_u_ed_pos
+  - rho_b_ed_pos
+  - rho_u_ed_neg
+  - rho_b_ed_neg
+  - rho_d_ed
+  - rho_u_sc_pos
+  - rho_b_sc_pos
+  - rho_u_sc_neg
+  - rho_b_sc_neg
+  - rho_d_sc
+  - rho_f
+  - v_ed_pos
+  - v_ed_neg
+  - v_sc_pos
+  - v_sc_neg
+  - gamma
+  - tau_pass
+
 
 N_sl: [12]
 
diff --git a/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml b/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml
@@ -6,7 +6,24 @@ references:
     RWTH Aachen 2013,
     http://publications.rwth-aachen.de/record/229993/files/4862.pdf
 
-output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+output:
+  - rho_u_ed_pos
+  - rho_b_ed_pos
+  - rho_u_ed_neg
+  - rho_b_ed_neg
+  - rho_d_ed
+  - rho_u_sc_pos
+  - rho_b_sc_pos
+  - rho_u_sc_neg
+  - rho_b_sc_neg
+  - rho_d_sc
+  - rho_f
+  - v_ed_pos
+  - v_ed_neg
+  - v_sc_pos
+  - v_sc_neg
+  - gamma
+  - tau_pass
 
 N_sl: [12]
 
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_IN625.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_IN625.yaml
@@ -2,13 +2,17 @@ type: phenopowerlaw
 
 references:
   - N. Prabhu and M. Diehl,
-    Integrating Materials and Manufacturing Innovation 13:xx-yy, 2008,
-    https://doi.org/10.1007/zzz,
+    Integrating Materials and Manufacturing Innovation 13:804-826, 2024,
+    https://doi.org/10.1007/s40192-024-00359-1,
     Table 3(d)
+  - R. Madec and L.P. Kubin,
+    Acta Materialia 126:166-173, 2017,
+    https://doi.org/10.1016/j.actamat.2016.12.040,
+    Table 1 for Ni
   - L.P. Kubin et al.,
     Acta Materialia 56(20):6040-6049, 2008,
     https://doi.org/10.1016/j.actamat.2008.08.012,
-    Table 1
+    Table 1 (self and coplanar)
 
 output: [xi_sl, gamma_sl]
 
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
@@ -5,7 +5,7 @@ references:
     Acta Materialia 80:77-93, 2014,
     https://doi.org/10.1016/j.actamat.2014.07.048
 
-output: [xi_sl, xi_tw]
+output: [xi_sl, gamma_sl, xi_tw, gamma_tw]
 
 N_sl: [3, 3, 6, 0, 6]  # basal, prism, 1. pyr<a>, -, 2. pyr<c+a>
 N_tw: [6, 0, 6]        # tension, -, compression
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
@@ -8,7 +8,7 @@ references:
     Acta Materialia 132:598-610, 2017,
     https://doi.org/10.1016/j.actamat.2017.05.015
 
-output: [gamma_sl]
+output: [xi_sl, gamma_sl]
 
 N_sl: [3, 3, 0, 12]   # basal, prism, -, 1. pyr<c+a>
 
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_bcc-martensite.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_bcc-martensite.yaml
@@ -9,6 +9,8 @@ references:
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
 
+output: [xi_sl, gamma_sl]
+
 N_sl: [12, 12]
 
 dot_gamma_0_sl: [0.001, 0.001]
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_polygonal-ferrite.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_polygonal-ferrite.yaml
@@ -6,6 +6,8 @@ references:
     https://doi.org/10.1016/j.msea.2023.145373,
     Table 2, Fig. 19 indent II with contraints
 
+output: [xi_sl, gamma_sl]
+
 N_sl: [12, 12, 24]
 
 h_0_sl-sl: [1.0e+9, 1.0e+9, 1.0e+9]
diff --git a/examples/config/phase/thermal/Au.yaml b/examples/config/phase/thermal/Au.yaml
@@ -1,5 +1,7 @@
 references:
   - https://de.wikipedia.org/wiki/Gold
 
+output: [T]
+
 K_11: 320.0
 C_p: 128.0
diff --git a/examples/config/phase/thermal/X2CrNi18-10.yaml b/examples/config/phase/thermal/X2CrNi18-10.yaml
@@ -5,10 +5,12 @@ references:
     https://doi.org/10.2172/4152287,
     Eq. 5 and Eq. 28 (T_min=300K, T_max=1600K)
 
+output: [T]
+
 K_11: 12.86
 K_11,T: 1.618e-2
 
 C_p: 508.7
-C_p,T: 1.347e-1 # not implemented
+C_p,T: 1.347e-1
 
 T_ref: 293.15
diff --git a/examples/config/phase/thermal/X2CrNiMo17-12-2.yaml b/examples/config/phase/thermal/X2CrNiMo17-12-2.yaml
@@ -5,10 +5,12 @@ references:
     https://doi.org/10.2172/4152287,
     Eq. 7 and Eq. 30 (T_min=300K, T_max=1600K)
 
+output: [T]
+
 K_11: 13.85
 K_11,T: 1.571e-2
 
 C_p: 497.7
-C_p,T: 1.327e-1 # not implemented
+C_p,T: 1.327e-1
 
 T_ref: 293.15
diff --git a/examples/config/phase/thermal/X5CrNi18-10.yaml b/examples/config/phase/thermal/X5CrNi18-10.yaml
@@ -6,5 +6,7 @@ references:
     Thermochimica Acta 218:373-393, 1993,
     https://doi.org/10.1016/0040-6031(93)80437-F
 
+output: [T]
+
 K_11: 14.34
 C_p: 470.0
diff --git a/examples/config/phase/thermal/adiabatic.yaml b/examples/config/phase/thermal/adiabatic.yaml
@@ -1,3 +1,5 @@
+output: [T]
+
 K_11: 0
 K_33: 0
 C_p: 1
diff --git a/examples/config/phase/thermal/fast-convection.yaml b/examples/config/phase/thermal/fast-convection.yaml
@@ -1,3 +1,5 @@
+output: [T]
+
 K_11: 1.e+30
 K_33: 1.e+30
 C_p: 1
diff --git a/examples/config/phase/thermal/steel-0.5C.yaml b/examples/config/phase/thermal/steel-0.5C.yaml
@@ -2,5 +2,7 @@ references:
   - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
+output: [T]
+
 K_11: 54.0
 C_p: 490.0
