data for thermal expansion

PRIVATE

@@ -1 +1 @@
-Subproject commit 0744cf7f93dbd06423baaae97a67959f11c3e6a5
+Subproject commit 37b19666872a67acdc3c70c270335fd21f11986e

examples/config/phase/Al.yaml

@@ -1,4 +1,4 @@
-lattice: cF
-rho: 2700
 references:
   - en.wikipedia.org/wiki/Aluminium
+lattice: cF
+rho: 2700.0

examples/config/phase/Au.yaml

@@ -0,0 +1,4 @@
+references:
+  - en.wikipedia.org/wiki/Gold
+lattice: cF
+rho: 19300.0

examples/config/phase/Cu.yaml

@@ -0,0 +1,4 @@
+references:
+  - en.wikipedia.org/wiki/Copper
+lattice: cF
+rho: 8960.0

examples/config/phase/Fe.yaml

@@ -1,4 +1,4 @@
-lattice: cI
-rho: 7874
 references:
   - en.wikipedia.org/wiki/Iron
+lattice: cI
+rho: 7874.0

examples/config/phase/Ni.yaml

@@ -1,4 +1,4 @@
-lattice: cF
-rho: 8908
 references:
   - en.wikipedia.org/wiki/Nickel
+lattice: cF
+rho: 8908.0

examples/config/phase/Ti.yaml

@@ -0,0 +1,6 @@
+references:
+  - www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
+  - en.wikipedia.org/wiki/Titanium
+lattice: hP
+c/a: 1.587
+rho: 4506.0

examples/config/phase/W.yaml

@@ -0,0 +1,4 @@
+references:
+  - en.wikipedia.org/wiki/Tungsten
+lattice: cF
+rho: 19300.0

examples/config/phase/alpha-Ti.yaml

@@ -1,2 +0,0 @@
-lattice: hP
-c/a: 1.587

examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion
+A_11: [23.1e-6]
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion
+A_11: [14e-6]
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion, fitted from image description
+A_11: [12.70371e-6, 7.54e-9, -1.0e-11]
+T_ref: 273.0

examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion
+A_11: [17e-6]
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion
+A_11: [11.8e-6]
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion
+A_11: [4.5e-6]
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml

@@ -0,0 +1,5 @@
+type: thermalexpansion
+references:
+  - en.wikipedia.org/wiki/Thermal_expansion, fitted from image description
+A_11: [11.365e-6, 5.0e-9]
+T_ref: 273.0

examples/config/phase/mechanical/elastic/Hooke_Cu.yaml

@@ -0,0 +1,6 @@
+type: Hooke
+references:
+  - www.mit.edu/~6.777/matprops/copper.htm, fixed typo
+C_11: 168.3e9
+C_12: 122.1e9
+C_44: 75.7e9

examples/config/phase/mechanical/elastic/Hooke_W.yaml

@@ -0,0 +1,8 @@
+type: Hooke
+references:
+  - D. Cereceda et al.,
+    International Journal of Plasticity, 78, 242-265, 2016,
+    10.1016/j.ijplas.2015.09.002
+C_11: 523.e9
+C_12: 202.e9
+C_44: 161.e9

examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml

@@ -1,7 +1,7 @@
 type: dislotwin
 references:
   - K. Sedighiani et al.,
-    International Journal of Plasticity, 134, 102779, 2020
+    International Journal of Plasticity, 134, 102779, 2020,
     10.1016/j.ijplas.2020.102779
   - K. Sedighiani et al.,
     Mechanics of Materials, submitted

examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml

@@ -1,14 +1,17 @@
-# parameters fitted by D. Ma to:
-# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
-# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35-43
-# DOI: 10.1016/S0749-6419(95)00043-7
 type: phenopowerlaw
-output: [xi_sl]
+references:
+  - D. Ma et al.,
+    Acta Materialia, 103, 796-808, 2016,
+    10.1016/j.actamat.2015.11.016
+  - I. Kovács and G.Vörös,
+    International Journal of Plasticity, 12, 35-43, 1996,
+    10.1016/S0749-6419(95)00043-7
+output: [xi_sl, gamma_sl]
 N_sl: [12]
-n_sl: 83
+n_sl: 83.3
 dot_gamma_0_sl: 0.001
-h_0_sl_sl: 75e6
+h_0_sl_sl: 75.0e6
 h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
 a_sl: 1.0
-xi_0_sl: [26e6]
+xi_0_sl: [26.25e6]
-xi_inf_sl: [53e6]
+xi_inf_sl: [53.0e6]

examples/config/phase/thermal/Al.yaml

@@ -1,7 +1,5 @@
 references:
   - www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
   - www.engineeringtoolbox.com/specific-heat-metals-d_152.html
-c_p: 0.91e3
+c_p: 910.0
 K_11: 236.0
-K_22: 236.0
-K_33: 236.0

examples/config/phase/thermal/Au.yaml

@@ -0,0 +1,4 @@
+references:
+  - de.wikipedia.org/wiki/Gold
+c_p: 128.0
+K_11: 320.0

examples/config/phase/thermal/Cu.yaml

@@ -0,0 +1,4 @@
+references:
+  - www.mit.edu/~6.777/matprops/copper.htm
+c_p: 385.0
+K_11: 401.0

examples/config/phase/thermal/Steel-0.5C.yaml

@@ -1,7 +1,5 @@
 references:
   - www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
   - www.engineeringtoolbox.com/specific-heat-metals-d_152.html
-c_p: 0.49e3
+c_p: 490.0
 K_11: 54.0
-K_22: 54.0
-K_33: 54.0

examples/config/phase/thermal/W.yaml

@@ -0,0 +1,4 @@
+references:
+  - www.mit.edu/~6.777/matprops/tungsten.htm
+c_p: 132.51
+K_11: 178.0

src/phase_thermal.f90

@@ -101,10 +101,10 @@ module subroutine thermal_init(phases)
     phase => phases%get(ph)
     thermal => phase%get('thermal',defaultVal=emptyDict)
     param(ph)%C_p = thermal%get_asFloat('c_p',defaultVal=0.0_pReal)
-    if (param(ph)%C_p <= 0) param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal)
+    if (param(ph)%C_p <= 0) param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal)         ! ToDo: decide on capitalization
-    param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal)
+    param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal)                             ! ToDo: make mandatory?
-    param(ph)%K(2,2) = thermal%get_asFloat('K_22',defaultVal=0.0_pReal)
+    param(ph)%K(2,2) = thermal%get_asFloat('K_22',defaultVal=0.0_pReal)                             ! ToDo: depends on symmtery
-    param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal)
+    param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal)                             ! ToDo: depends on symmtery
     param(ph)%K = lattice_applyLatticeSymmetry33(param(ph)%K,phase%get_asString('lattice'))
 
     sources => thermal%get('source',defaultVal=emptyList)