From eb0fca922247543990e36ba2a73812f4a1defe98 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 09:08:38 +0100 Subject: [PATCH 01/12] generic examples might help some users to make the connection between old an new names, good to have examples anyways --- examples/config/phase/bct.yaml | 2 ++ examples/config/phase/hcp.yaml | 2 ++ 2 files changed, 4 insertions(+) create mode 100644 examples/config/phase/bct.yaml create mode 100644 examples/config/phase/hcp.yaml diff --git a/examples/config/phase/bct.yaml b/examples/config/phase/bct.yaml new file mode 100644 index 000000000..a840e6ede --- /dev/null +++ b/examples/config/phase/bct.yaml @@ -0,0 +1,2 @@ +lattice: tI +c/a: 0.55 diff --git a/examples/config/phase/hcp.yaml b/examples/config/phase/hcp.yaml new file mode 100644 index 000000000..e9bf6b85c --- /dev/null +++ b/examples/config/phase/hcp.yaml @@ -0,0 +1,2 @@ +lattice: hP +c/a: 1.6333 From 3bdfc29fb2a685613409f02838b5396c363082ff Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 11:40:30 +0100 Subject: [PATCH 02/12] Parameter set for beta-Sn --- examples/config/phase/Sn-beta.yaml | 8 +++++ .../eigen/thermalexpansion_Sn-beta.yaml | 13 +++++++++ .../mechanical/elastic/Hooke_Sn-beta.yaml | 25 ++++++++++++++++ .../plastic/phenopowerlaw_Sn-beta.yaml | 29 +++++++++++++++++++ 4 files changed, 75 insertions(+) create mode 100644 examples/config/phase/Sn-beta.yaml create mode 100644 examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml create mode 100644 examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml create mode 100644 examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml diff --git a/examples/config/phase/Sn-beta.yaml b/examples/config/phase/Sn-beta.yaml new file mode 100644 index 000000000..fbf885fb8 --- /dev/null +++ b/examples/config/phase/Sn-beta.yaml @@ -0,0 +1,8 @@ +references: + - J.A. Rayne and B.S. Chandrasekhar, + Physical Review 120(5):1658-1663, 1960, + https://doi.org/10.1103/PhysRev.120.1658 + - https://en.wikipedia.org/wiki/Tin +lattice: tI +c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm) +rho: 7265.0 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml new file mode 100644 index 000000000..7da58b246 --- /dev/null +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml @@ -0,0 +1,13 @@ +type: thermalexpansion +references: + - V.T. Deshpande and D.B. Sirdeshmukh, + Acta Crystallographica 15:294-295, 1962, + https://doi.org/10.1107/S0365110X62000742, + fitted from Tab. 2 +A_11: 1.639e-05 +A_11,T: 1.799e-08 +A_11,T^2: 1.734e-10 +A_33: 3.263e-05 +A_33,T: 1.387e-08 +A_33,T^2: 5.794e-10 +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 new file mode 100644 index 000000000..c6a77729e --- /dev/null +++ b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml @@ -0,0 +1,25 @@ +type: Hooke +references: + - J.A. Rayne and B.S. Chandrasekhar, + Physical Review 120(5):1658-1663, 1960, + https://doi.org/10.1103/PhysRev.120.1658, + fitted from Fig. 2 and Tab. IV (C_13) +C_11: 72.89e+9 +C_11,T: -4.479e+7 +C_11,T^2: -3.149e+4 +C_12: 59.27e+9 +C_12,T: 1.110e+7 +C_12,T^2: 1.300e+4 +C_13: 35.97e+9 +C_13,T: -2.638e+7 +C_13,T^2: -1.123e+5 +C_33: 88.77e+10 +C_33,T: -5.361e+7 +C_33,T^2: -2.770e+3 +C_44: 22.26e+9 +C_44,T: -1.994e+7 +C_44,T^2: -9.519e+3 +C_66: 24.17e+9 +C_66,T: -1.919e+7 +C_66,T^2: -1.161e+4 +T_ref: 293.15 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml new file mode 100644 index 000000000..2f7871cf5 --- /dev/null +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml @@ -0,0 +1,29 @@ +type: phenopowerlaw +references: + - A. Chakraborty and P. Eisenlohr, + Journal of Applied Physics 124:025302, 2018, + https://doi.org/10.1063/1.5029933 +output: [xi_sl, gamma_sl] +N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8] +n_sl: 6.0 +a_sl: 2.0 +h_0_sl-sl: 20.0e+6 +xi_0_sl: [8.5e+6, 4.3e+6, 10.4e+6, 4.5e+6, 5.6e+6, 5.1e+6, 7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6] +xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6] +h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, # 50 + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, # 100 + -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, + +1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0, 1.0, # 150 + +1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0 +dot_gamma_0_sl: 2.6e-8 From cdabdb98829395ac3433591d1c2302f7a1a23992 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 16:11:09 +0100 Subject: [PATCH 03/12] temperature-dependent thermal conductivity --- examples/config/phase/thermal/Al.yaml | 10 ++++++++-- examples/config/phase/thermal/Cu.yaml | 9 ++++++++- examples/config/phase/thermal/Fe.yaml | 11 +++++++++++ examples/config/phase/thermal/W.yaml | 9 ++++++++- 4 files changed, 35 insertions(+), 4 deletions(-) create mode 100644 examples/config/phase/thermal/Fe.yaml diff --git a/examples/config/phase/thermal/Al.yaml b/examples/config/phase/thermal/Al.yaml index 50273fde3..6e9705e82 100644 --- a/examples/config/phase/thermal/Al.yaml +++ b/examples/config/phase/thermal/Al.yaml @@ -1,5 +1,11 @@ references: - - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html + - 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, + fitted 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 +T_ref: 293.15 C_p: 910.0 -K_11: 236.0 diff --git a/examples/config/phase/thermal/Cu.yaml b/examples/config/phase/thermal/Cu.yaml index c171d3245..cd4df2d74 100644 --- a/examples/config/phase/thermal/Cu.yaml +++ b/examples/config/phase/thermal/Cu.yaml @@ -1,4 +1,11 @@ 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, + fitted 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 +T_ref: 293.15 C_p: 385.0 -K_11: 401.0 diff --git a/examples/config/phase/thermal/Fe.yaml b/examples/config/phase/thermal/Fe.yaml new file mode 100644 index 000000000..49d397599 --- /dev/null +++ b/examples/config/phase/thermal/Fe.yaml @@ -0,0 +1,11 @@ +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, + fitted 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 +T_ref: 293.15 +C_p: 450.0 diff --git a/examples/config/phase/thermal/W.yaml b/examples/config/phase/thermal/W.yaml index 95918303f..af4a164c8 100644 --- a/examples/config/phase/thermal/W.yaml +++ b/examples/config/phase/thermal/W.yaml @@ -1,4 +1,11 @@ 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, + fitted 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 +T_ref: 293.15 C_p: 132.51 -K_11: 178.0 From 4d808335de2ced0792eed8a59948f4490f3e17af Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 18:41:59 +0100 Subject: [PATCH 04/12] polishing --- examples/config/phase/AISI304.yaml | 5 +++-- examples/config/phase/Ag.yaml | 1 + examples/config/phase/Al.yaml | 1 + examples/config/phase/Au.yaml | 1 + examples/config/phase/Cu.yaml | 1 + examples/config/phase/Fe.yaml | 1 + examples/config/phase/Mg.yaml | 1 + examples/config/phase/Ni.yaml | 1 + examples/config/phase/Sn-beta.yaml | 1 + examples/config/phase/Ti.yaml | 1 + examples/config/phase/W.yaml | 1 + examples/config/phase/damage/anisobrittle_cubic.yaml | 6 ++++-- examples/config/phase/damage/isobrittle_generic.yaml | 2 +- .../mechanical/eigen/thermalexpansion_AISI304.yaml | 6 ++++-- .../phase/mechanical/eigen/thermalexpansion_Al.yaml | 2 ++ .../phase/mechanical/eigen/thermalexpansion_Au.yaml | 2 ++ .../phase/mechanical/eigen/thermalexpansion_C35E.yaml | 5 ++++- .../phase/mechanical/eigen/thermalexpansion_Cu.yaml | 2 ++ .../phase/mechanical/eigen/thermalexpansion_Fe.yaml | 2 ++ .../mechanical/eigen/thermalexpansion_Sn-beta.yaml | 6 +++++- .../phase/mechanical/eigen/thermalexpansion_W.yaml | 2 ++ .../mechanical/eigen/thermalexpansion_X20Cr13.yaml | 7 +++++-- .../phase/mechanical/elastic/Hooke_AISI304.yaml | 6 ++++-- .../config/phase/mechanical/elastic/Hooke_Ag.yaml | 5 +++-- .../config/phase/mechanical/elastic/Hooke_Al.yaml | 5 +++-- .../config/phase/mechanical/elastic/Hooke_Au.yaml | 2 ++ .../config/phase/mechanical/elastic/Hooke_Cu.yaml | 2 ++ .../config/phase/mechanical/elastic/Hooke_Fe.yaml | 5 +++-- .../config/phase/mechanical/elastic/Hooke_Mg.yaml | 2 ++ .../config/phase/mechanical/elastic/Hooke_Ni.yaml | 2 ++ .../mechanical/elastic/Hooke_SAE1050-martensite.yaml | 2 ++ .../phase/mechanical/elastic/Hooke_Sn-beta.yaml | 10 +++++++++- .../phase/mechanical/elastic/Hooke_TWIP-steel.yaml | 2 ++ .../config/phase/mechanical/elastic/Hooke_Ti.yaml | 2 ++ examples/config/phase/mechanical/elastic/Hooke_W.yaml | 2 ++ .../elastic/Hooke_vanishing-Poisson-ratio.yaml | 2 ++ .../phase/mechanical/plastic/dislotungsten_W.yaml | 4 ++++ .../phase/mechanical/plastic/dislotwin_IF-steel.yaml | 4 ++++ .../mechanical/plastic/isotropic_free-surface.yaml | 3 +++ .../config/phase/mechanical/plastic/nonlocal_Al.yaml | 11 +++++++---- .../config/phase/mechanical/plastic/nonlocal_Ni.yaml | 11 +++++++---- .../phase/mechanical/plastic/phenopowerlaw_Al.yaml | 4 ++++ .../phase/mechanical/plastic/phenopowerlaw_Au.yaml | 4 ++++ .../phase/mechanical/plastic/phenopowerlaw_Cu.yaml | 4 ++++ .../plastic/phenopowerlaw_DP-steel-ferrite.yaml | 4 ++++ .../phase/mechanical/plastic/phenopowerlaw_Mg.yaml | 1 + .../mechanical/plastic/phenopowerlaw_Sn-beta.yaml | 4 ++++ .../phase/mechanical/plastic/phenopowerlaw_Ti.yaml | 3 +++ examples/config/phase/thermal/AISI304.yaml | 1 + examples/config/phase/thermal/Al.yaml | 5 ++++- examples/config/phase/thermal/Au.yaml | 1 + examples/config/phase/thermal/Cu.yaml | 5 ++++- examples/config/phase/thermal/Fe.yaml | 5 ++++- examples/config/phase/thermal/W.yaml | 5 ++++- .../phase/thermal/source/dissipation_generic.yaml | 1 + .../thermal/source/externalheat_ramp-and-hold.yaml | 1 + examples/config/phase/thermal/steel-0.5C.yaml | 1 + 57 files changed, 156 insertions(+), 32 deletions(-) diff --git a/examples/config/phase/AISI304.yaml b/examples/config/phase/AISI304.yaml index 0ca55635b..4d83ad8b5 100644 --- a/examples/config/phase/AISI304.yaml +++ b/examples/config/phase/AISI304.yaml @@ -1,6 +1,7 @@ references: - - H.M. Ledbetter - physica status solidi (a) 85(1):89-96, 1984 + - H.M. Ledbetter, + physica status solidi (a) 85(1):89-96, 1984, https://doi.org/10.1002/pssa.2210850111 + lattice: cF rho: 7937.0 diff --git a/examples/config/phase/Ag.yaml b/examples/config/phase/Ag.yaml index ebcd21082..1d870d4bf 100644 --- a/examples/config/phase/Ag.yaml +++ b/examples/config/phase/Ag.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Silver + lattice: cF rho: 10490.0 diff --git a/examples/config/phase/Al.yaml b/examples/config/phase/Al.yaml index f3c19924b..ae48a06b4 100644 --- a/examples/config/phase/Al.yaml +++ b/examples/config/phase/Al.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Aluminium + lattice: cF rho: 2700.0 diff --git a/examples/config/phase/Au.yaml b/examples/config/phase/Au.yaml index fab05ad99..5dd3ff6f2 100644 --- a/examples/config/phase/Au.yaml +++ b/examples/config/phase/Au.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Gold + lattice: cF rho: 19300.0 diff --git a/examples/config/phase/Cu.yaml b/examples/config/phase/Cu.yaml index f1e1e9e36..3d742fd25 100644 --- a/examples/config/phase/Cu.yaml +++ b/examples/config/phase/Cu.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Copper + lattice: cF rho: 8960.0 diff --git a/examples/config/phase/Fe.yaml b/examples/config/phase/Fe.yaml index 271ff8661..2189957c9 100644 --- a/examples/config/phase/Fe.yaml +++ b/examples/config/phase/Fe.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Iron + lattice: cI rho: 7874.0 diff --git a/examples/config/phase/Mg.yaml b/examples/config/phase/Mg.yaml index 96eb6ad78..39e878b68 100644 --- a/examples/config/phase/Mg.yaml +++ b/examples/config/phase/Mg.yaml @@ -2,6 +2,7 @@ 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 + lattice: hP c/a: 1.62350 rho: 1740.0 diff --git a/examples/config/phase/Ni.yaml b/examples/config/phase/Ni.yaml index 575984583..149889302 100644 --- a/examples/config/phase/Ni.yaml +++ b/examples/config/phase/Ni.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Nickel + lattice: cF rho: 8908.0 diff --git a/examples/config/phase/Sn-beta.yaml b/examples/config/phase/Sn-beta.yaml index fbf885fb8..833995f30 100644 --- a/examples/config/phase/Sn-beta.yaml +++ b/examples/config/phase/Sn-beta.yaml @@ -3,6 +3,7 @@ references: Physical Review 120(5):1658-1663, 1960, https://doi.org/10.1103/PhysRev.120.1658 - https://en.wikipedia.org/wiki/Tin + lattice: tI c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm) rho: 7265.0 diff --git a/examples/config/phase/Ti.yaml b/examples/config/phase/Ti.yaml index 48eae3949..886830194 100644 --- a/examples/config/phase/Ti.yaml +++ b/examples/config/phase/Ti.yaml @@ -1,6 +1,7 @@ references: - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221 - https://en.wikipedia.org/wiki/Titanium + lattice: hP c/a: 1.587 rho: 4506.0 diff --git a/examples/config/phase/W.yaml b/examples/config/phase/W.yaml index 740fe0992..7b4d7d4d3 100644 --- a/examples/config/phase/W.yaml +++ b/examples/config/phase/W.yaml @@ -1,4 +1,5 @@ references: - https://en.wikipedia.org/wiki/Tungsten + lattice: cI rho: 19300.0 diff --git a/examples/config/phase/damage/anisobrittle_cubic.yaml b/examples/config/phase/damage/anisobrittle_cubic.yaml index 41f64efcf..372fdc6d0 100644 --- a/examples/config/phase/damage/anisobrittle_cubic.yaml +++ b/examples/config/phase/damage/anisobrittle_cubic.yaml @@ -1,11 +1,13 @@ type: anisobrittle + +output: [f_phi] + N_cl: [3] + g_crit: [0.5e+7] s_crit: [0.006666] dot_o: 1.e-3 q: 20 -output: [f_phi] - D_11: 1.0 mu: 0.001 diff --git a/examples/config/phase/damage/isobrittle_generic.yaml b/examples/config/phase/damage/isobrittle_generic.yaml index 95c0e8b61..851302a49 100644 --- a/examples/config/phase/damage/isobrittle_generic.yaml +++ b/examples/config/phase/damage/isobrittle_generic.yaml @@ -1,7 +1,7 @@ type: isobrittle -W_crit: 1400000.0 output: [f_phi] +W_crit: 1400000.0 D_11: 1.0 mu: 0.001 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml index 6a3b339bb..f3605e1d9 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml @@ -1,7 +1,9 @@ type: thermalexpansion + references: - - R.H. Bogaard et al. - Thermochimica Acta 218:373-393, 1993 + - R.H. Bogaard et al., + Thermochimica Acta 218:373-393, 1993, https://doi.org/10.1016/0040-6031(93)80437-F + A_11: 15.0e-6 T_ref: 300.0 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml index b0db392e1..ccd8b347b 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml @@ -1,5 +1,7 @@ type: thermalexpansion + references: - https://en.wikipedia.org/wiki/Thermal_expansion + A_11: 23.1e-6 T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml index 934b4f721..8211516de 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml @@ -1,5 +1,7 @@ type: thermalexpansion + references: - https://en.wikipedia.org/wiki/Thermal_expansion + A_11: 14.e-6 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 13d99b0ed..08e9d6894 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml @@ -1,8 +1,11 @@ type: thermalexpansion + references: - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg, - fitted from image description (Scilab code) + fit to image description (Scilab code) + A_11: 12.70371e-6 A_11,T: 7.54e-9 A_11,T^2: -1.0e-11 + T_ref: 273.0 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml index 4c82421f3..d7c71931b 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml @@ -1,5 +1,7 @@ type: thermalexpansion + references: - https://en.wikipedia.org/wiki/Thermal_expansion + A_11: 17.e-6 T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml index c0891ea6a..9798fb8a0 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml @@ -1,5 +1,7 @@ type: thermalexpansion + references: - https://en.wikipedia.org/wiki/Thermal_expansion + A_11: 11.8e-6 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 7da58b246..16e78f82c 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml @@ -1,13 +1,17 @@ type: thermalexpansion + references: - V.T. Deshpande and D.B. Sirdeshmukh, Acta Crystallographica 15:294-295, 1962, https://doi.org/10.1107/S0365110X62000742, - fitted from Tab. 2 + fit to Tab. 2 + A_11: 1.639e-05 A_11,T: 1.799e-08 A_11,T^2: 1.734e-10 + A_33: 3.263e-05 A_33,T: 1.387e-08 A_33,T^2: 5.794e-10 + T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml index 427731186..338f60fe2 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml @@ -1,5 +1,7 @@ type: thermalexpansion + references: - https://en.wikipedia.org/wiki/Thermal_expansion + A_11: 4.5e-6 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 19b4cb485..1b8f1545b 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml @@ -1,7 +1,10 @@ type: thermalexpansion + references: - - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg - fitted from image description (Scilab code) + - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg, + fit to image description (Scilab code) + A_11: 11.365e-6 A_11,T: 5.0e-9 + T_ref: 273.0 diff --git a/examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml b/examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml index 70fbd25c7..898702455 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml @@ -1,8 +1,10 @@ type: Hooke + references: - - H.M. Ledbetter - physica status solidi (a) 85(1):89-96, 1984 + - H.M. Ledbetter, + physica status solidi (a) 85(1):89-96, 1984, https://doi.org/10.1002/pssa.2210850111 + C_11: 204.6e+9 C_12: 137.7e+9 C_44: 126.2e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml index 9485a4bb2..3b136a5c2 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml @@ -1,4 +1,5 @@ type: Hooke + references: - J.R. Neighbours and G.A. Alers, Physical Review 111:707-712, 1958, @@ -7,8 +8,6 @@ references: Journal of Applied Physics 37:3567-3572, 1966, https://doi.org/10.1063/1.1708903 -T_ref: 300 - C_11: 122.9e+9 C_11,T: -313.5e+5 C_11,T^2: -107.3e+2 @@ -20,3 +19,5 @@ C_12,T^2: -681.6e+1 C_44: 42.63e+9 C_44,T: -180.5e+5 C_44,T^2: -353.8e+1 + +T_ref: 300 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml index f4c266d54..97d45e62f 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml @@ -1,4 +1,5 @@ type: Hooke + references: - G.N. Kamm and G.A. Alers, Journal of Applied Physics 35:327-330, 1964, @@ -7,8 +8,6 @@ references: Journal of Physics and Chemistry of Solids 30:1197-1205, 1969 https://doi.org/10.1016/0022-3697(69)90377-1 -T_ref: 300 - C_11: 106.1e+9 C_11,T: -359.3e+5 C_11,T^2: -152.7e+2 @@ -20,3 +19,5 @@ C_12,T^2: -551.3e+1 C_44: 24.31e+9 C_44,T: -142.9e+5 C_44,T^2: -404.6e+1 + +T_ref: 300 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Au.yaml b/examples/config/phase/mechanical/elastic/Hooke_Au.yaml index 452807a6e..47afd262b 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Au.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Au.yaml @@ -1,9 +1,11 @@ type: Hooke + references: - J.P. Hirth and J. Lothe, Theory of Dislocations, 1982, John Wiley & Sons, page 837 + C_11: 186.e+9 C_12: 157.e+9 C_44: 42.e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml index 7b458a421..90a0bd269 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml @@ -1,7 +1,9 @@ type: Hooke + references: - https://www.mit.edu/~6.777/matprops/copper.htm, fixed typo + C_11: 168.3e+9 C_12: 122.1e+9 C_44: 75.7e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml b/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml index 94e761aaf..a6d7d1868 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml @@ -1,11 +1,10 @@ type: Hooke + references: - D.J. Dever, Journal of Applied Physics 43(8):3293-3301, 1972, https://doi.org/10.1063/1.1661710 -T_ref: 300 - C_11: 231.7e+9 C_11,T: -47.6e+6 C_11,T^2: -54.4e+3 @@ -17,3 +16,5 @@ C_12,T^2: -7.3e+3 C_44: 116.8e+9 C_44,T: -19.4e+6 C_44,T^2: -2.5e+3 + +T_ref: 300 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml b/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml index 1e08a94a9..aa089d4b4 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml @@ -1,8 +1,10 @@ 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 + C_11: 59.3e+9 C_33: 61.5e+9 C_44: 16.4e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml index c11f664d3..6bba784fb 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml @@ -1,9 +1,11 @@ type: Hooke + references: - J.P. Hirth and J. Lothe, Theory of Dislocations, 1982, John Wiley & Sons, page 837 + C_11: 246.5e+9 C_12: 147.3e+9 C_44: 124.7e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml b/examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml index 7ba941066..191756cc7 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml @@ -1,8 +1,10 @@ type: Hooke + references: - S.A. Kim and W.L. Johnson, Materials Science & Engineering A 452-453:633-639, 2007, https://doi.org/10.1016/j.msea.2006.11.147 + C_11: 268.1e+9 C_12: 111.2e+9 C_44: 79.06e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml index c6a77729e..a49c246f9 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml @@ -1,25 +1,33 @@ type: Hooke + references: - J.A. Rayne and B.S. Chandrasekhar, Physical Review 120(5):1658-1663, 1960, https://doi.org/10.1103/PhysRev.120.1658, - fitted from Fig. 2 and Tab. IV (C_13) + fit to Fig. 2 and Tab. IV (C_13) + C_11: 72.89e+9 C_11,T: -4.479e+7 C_11,T^2: -3.149e+4 + C_12: 59.27e+9 C_12,T: 1.110e+7 C_12,T^2: 1.300e+4 + C_13: 35.97e+9 C_13,T: -2.638e+7 C_13,T^2: -1.123e+5 + C_33: 88.77e+10 C_33,T: -5.361e+7 C_33,T^2: -2.770e+3 + C_44: 22.26e+9 C_44,T: -1.994e+7 C_44,T^2: -9.519e+3 + C_66: 24.17e+9 C_66,T: -1.919e+7 C_66,T^2: -1.161e+4 + T_ref: 293.15 diff --git a/examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml b/examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml index c31589955..d4f5b684a 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml @@ -1,4 +1,5 @@ type: Hooke + references: - D. Music et al., Applied Physics Letters 99(19):191904, 2007, @@ -6,6 +7,7 @@ references: - S.L. Wong et al., Acta Materialia 118:140-151, 2016, https://doi.org/10.1016/j.actamat.2016.07.032 + C_11: 175.0e+9 C_12: 115.0e+9 C_44: 135.0e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml index ee8cae0ad..79b7c04f7 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml @@ -1,8 +1,10 @@ type: Hooke + references: - L. Wang et al., Acta Materialia 132:598-610, 2017, https://doi.org/10.1016/j.actamat.2017.05.015 + C_11: 162.4e+9 C_33: 181.6e+9 C_44: 47.2e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_W.yaml b/examples/config/phase/mechanical/elastic/Hooke_W.yaml index 49bb7858a..a1191f8c7 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_W.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_W.yaml @@ -1,8 +1,10 @@ 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 + C_11: 523.e+9 C_12: 202.e+9 C_44: 161.e+9 diff --git a/examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml b/examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml index 9a69dda4e..04045c0c4 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml @@ -1,8 +1,10 @@ type: Hooke + references: - T. Maiti and P. Eisenlohr, Scripta Materialia 145:37-40, 2018, https://doi.org/10.1016/j.scriptamat.2017.09.047 + C_11: 1.e+8 C_12: 1.e+6 C_44: 4.95e+7 diff --git a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml b/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml index 55814c3f8..a1332acc9 100644 --- a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml +++ b/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml @@ -1,4 +1,5 @@ type: dislotungsten + references: - D. Cereceda et al., International Journal of Plasticity 78:242-265, 2016, @@ -6,8 +7,11 @@ references: - R. Gröger et al., Acta Materialia 56(19):5412-5425, 2008, https://doi.org/10.1016/j.actamat.2008.07.037 + output: [Lambda_sl] + N_sl: [12] + b_sl: [2.72e-10] rho_mob_0: [1.0e+9] # estimated from section 3.2 rho_dip_0: [1.0] # not given diff --git a/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml b/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml index 4e4ff1a9f..62801414f 100644 --- a/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml +++ b/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml @@ -1,4 +1,5 @@ type: dislotwin + references: - K. Sedighiani et al., International Journal of Plasticity 134:102779, 2020, @@ -6,8 +7,11 @@ references: - K. Sedighiani et al., Mechanics of Materials, 164:104117, 2022, https://doi.org/10.1016/j.mechmat.2021.104117 + output: [rho_dip, rho_mob] + N_sl: [12, 12] + b_sl: [2.49e-10, 2.49e-10] rho_mob_0: [2.81e12, 2.8e+12] rho_dip_0: [1.0, 1.0] # not given diff --git a/examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml b/examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml index fba7effa8..c58dc24fc 100644 --- a/examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml +++ b/examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml @@ -1,9 +1,12 @@ type: isotropic + references: - T. Maiti and P. Eisenlohr, Scripta Materialia 145:37-40, 2018, https://doi.org/10.1016/j.scriptamat.2017.09.047 + output: [xi] + dot_gamma_0: 0.001 n: 20. xi_0: 0.3e+6 diff --git a/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml b/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml index 7ee79f9e5..451ce53db 100644 --- a/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml +++ b/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml @@ -1,10 +1,13 @@ type: nonlocal + references: - C. Kords, - On the role of dislocation transport in the constitutive description of crystal plasticity, - RWTH Aachen 2013, - http://publications.rwth-aachen.de/record/229993/files/4862.pdf + - C. Kords, + On the role of dislocation transport in the constitutive description of crystal plasticity, + 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] + N_sl: [12] b_sl: [2.86e-10] diff --git a/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml b/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml index c14b912b1..68cf48f3c 100644 --- a/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml +++ b/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml @@ -1,10 +1,13 @@ type: nonlocal + references: - C. Kords, - On the role of dislocation transport in the constitutive description of crystal plasticity, - RWTH Aachen 2013, - http://publications.rwth-aachen.de/record/229993/files/4862.pdf + - C. Kords, + On the role of dislocation transport in the constitutive description of crystal plasticity, + 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] + N_sl: [12] b_sl: [2.48e-10] diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml index cc4b56eb6..68c51cdea 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml @@ -1,4 +1,5 @@ type: phenopowerlaw + references: - W.F. Hosford et al., Acta Metallurgica 8(3):187-199, 1960, @@ -7,8 +8,11 @@ references: - U.F. Kocks, Metallurgical and Materials Transactions B 1:1121–1143, 1970, https://doi.org/10.1007/BF02900224 + output: [xi_sl, gamma_sl] + N_sl: [12] + n_sl: 20 a_sl: 3.1 h_0_sl-sl: 1.7e+8 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml index ac9c93ccf..3eaed00c4 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml @@ -1,4 +1,5 @@ type: phenopowerlaw + references: - D. Ma et al., Acta Materialia 103:796-808, 2016, @@ -9,8 +10,11 @@ references: - U.F. Kocks, Metallurgical and Materials Transactions B 1:1121–1143, 1970, https://doi.org/10.1007/BF02900224 + output: [xi_sl, gamma_sl] + N_sl: [12] + n_sl: 83.3 a_sl: 1.0 h_0_sl-sl: 75.0e+6 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml index 4047703cb..223495d26 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml @@ -1,4 +1,5 @@ type: phenopowerlaw + references: - T Takeuchi, Transactions of the Japan Institute of Metals 16(10):629-640, 1975, @@ -7,8 +8,11 @@ references: - U.F. Kocks, Metallurgical and Materials Transactions B 1:1121–1143, 1970, https://doi.org/10.1007/BF02900224 + output: [xi_sl, gamma_sl] + N_sl: [12] + n_sl: 20 a_sl: 1.0 h_0_sl-sl: 2.4e+8 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml index 5218e42a8..023159bb2 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml @@ -1,4 +1,5 @@ type: phenopowerlaw + references: - C.C. Tasan et al., Acta Materialia 81:386-400, 2014, @@ -6,8 +7,11 @@ references: - U.F. Kocks, Metallurgical and Materials Transactions B 1:1121–1143, 1970, https://doi.org/10.1007/BF02900224 + output: [xi_sl, gamma_sl] + N_sl: [12, 12] + n_sl: 20 a_sl: 2.25 h_0_sl-sl: 1.0e+9 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml index 8a3147604..9ccc0ab3c 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml @@ -1,4 +1,5 @@ type: phenopowerlaw + references: - F. Wang et al., Acta Materialia 80:77-93, 2014, diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml index 2f7871cf5..6877fe229 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml @@ -1,10 +1,14 @@ type: phenopowerlaw + references: - A. Chakraborty and P. Eisenlohr, Journal of Applied Physics 124:025302, 2018, https://doi.org/10.1063/1.5029933 + output: [xi_sl, gamma_sl] + N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8] + n_sl: 6.0 a_sl: 2.0 h_0_sl-sl: 20.0e+6 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml index 890f580cc..2dbf81ddc 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml @@ -1,4 +1,5 @@ type: phenopowerlaw + references: - C. Zambaldi et al., Journal of Materials Research 27(1):356-367, 2021, @@ -6,9 +7,11 @@ references: - L. Wang et al., Acta Materialia 132:598-610, 2017, https://doi.org/10.1016/j.actamat.2017.05.015 + output: [gamma_sl] N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr + n_sl: 20 a_sl: 2.0 dot_gamma_0_sl: 0.001 diff --git a/examples/config/phase/thermal/AISI304.yaml b/examples/config/phase/thermal/AISI304.yaml index ef09fd850..7d7cbd40c 100644 --- a/examples/config/phase/thermal/AISI304.yaml +++ b/examples/config/phase/thermal/AISI304.yaml @@ -5,5 +5,6 @@ references: - R.H. Bogaard et al. Thermochimica Acta 218:373-393, 1993 https://doi.org/10.1016/0040-6031(93)80437-F + C_p: 470.0 K_11: 14.34 diff --git a/examples/config/phase/thermal/Al.yaml b/examples/config/phase/thermal/Al.yaml index 6e9705e82..485cc5a31 100644 --- a/examples/config/phase/thermal/Al.yaml +++ b/examples/config/phase/thermal/Al.yaml @@ -2,10 +2,13 @@ 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, - fitted to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K) + 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 + T_ref: 293.15 + C_p: 910.0 diff --git a/examples/config/phase/thermal/Au.yaml b/examples/config/phase/thermal/Au.yaml index 43fe9558e..7ff814d53 100644 --- a/examples/config/phase/thermal/Au.yaml +++ b/examples/config/phase/thermal/Au.yaml @@ -1,4 +1,5 @@ references: - https://de.wikipedia.org/wiki/Gold + C_p: 128.0 K_11: 320.0 diff --git a/examples/config/phase/thermal/Cu.yaml b/examples/config/phase/thermal/Cu.yaml index cd4df2d74..50e3fdc23 100644 --- a/examples/config/phase/thermal/Cu.yaml +++ b/examples/config/phase/thermal/Cu.yaml @@ -2,10 +2,13 @@ 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, - fitted to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K) + 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 + T_ref: 293.15 + C_p: 385.0 diff --git a/examples/config/phase/thermal/Fe.yaml b/examples/config/phase/thermal/Fe.yaml index 49d397599..7fa8902bb 100644 --- a/examples/config/phase/thermal/Fe.yaml +++ b/examples/config/phase/thermal/Fe.yaml @@ -2,10 +2,13 @@ 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, - fitted to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K) + 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 + T_ref: 293.15 + C_p: 450.0 diff --git a/examples/config/phase/thermal/W.yaml b/examples/config/phase/thermal/W.yaml index af4a164c8..2f9ef56e8 100644 --- a/examples/config/phase/thermal/W.yaml +++ b/examples/config/phase/thermal/W.yaml @@ -2,10 +2,13 @@ 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, - fitted to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K) + 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 + T_ref: 293.15 + C_p: 132.51 diff --git a/examples/config/phase/thermal/source/dissipation_generic.yaml b/examples/config/phase/thermal/source/dissipation_generic.yaml index af5214582..87bed84af 100644 --- a/examples/config/phase/thermal/source/dissipation_generic.yaml +++ b/examples/config/phase/thermal/source/dissipation_generic.yaml @@ -1,2 +1,3 @@ type: dissipation + kappa: .9 diff --git a/examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml b/examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml index 333ece989..3567f55cf 100644 --- a/examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml +++ b/examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml @@ -1,3 +1,4 @@ type: externalheat + f_T: [1, 1, 0, 0] t_n: [0, 500, 500.001, 1000] diff --git a/examples/config/phase/thermal/steel-0.5C.yaml b/examples/config/phase/thermal/steel-0.5C.yaml index 1b1d8995a..e810a811d 100644 --- a/examples/config/phase/thermal/steel-0.5C.yaml +++ b/examples/config/phase/thermal/steel-0.5C.yaml @@ -1,5 +1,6 @@ references: - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html + C_p: 490.0 K_11: 54.0 From 80f5496ef2862ef2c6b8c63247a408667056b3e1 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 21:26:42 +0100 Subject: [PATCH 05/12] adjustments and improved documentation --- .../eigen/thermalexpansion_AISI304.yaml | 10 ++++++--- .../mechanical/eigen/thermalexpansion_Al.yaml | 4 ++-- .../mechanical/eigen/thermalexpansion_Au.yaml | 4 ++-- .../mechanical/eigen/thermalexpansion_Cu.yaml | 4 ++-- .../mechanical/eigen/thermalexpansion_Fe.yaml | 4 ++-- .../eigen/thermalexpansion_Sn-beta.yaml | 2 +- .../mechanical/eigen/thermalexpansion_W.yaml | 4 ++-- .../phase/mechanical/elastic/Hooke_Fe.yaml | 21 ++++++++++--------- 8 files changed, 29 insertions(+), 24 deletions(-) diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml index f3605e1d9..bc0db5c5e 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml @@ -3,7 +3,11 @@ type: thermalexpansion references: - R.H. Bogaard et al., Thermochimica Acta 218:373-393, 1993, - https://doi.org/10.1016/0040-6031(93)80437-F + https://doi.org/10.1016/0040-6031(93)80437-F, + fit to Fig. 6 (T_min=100K, T_max=1400K) -A_11: 15.0e-6 -T_ref: 300.0 +A_11: 2.068e-08 +A_11,T: 1.579e-09 +A_11,T^2: 3.449e-13 + +T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml index ccd8b347b..495680b4e 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml @@ -1,7 +1,7 @@ type: thermalexpansion references: - - https://en.wikipedia.org/wiki/Thermal_expansion + - https://en.wikipedia.org/wiki/Thermal_expansion, + 293.15K A_11: 23.1e-6 -T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml index 8211516de..a14ac6b0f 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml @@ -1,7 +1,7 @@ type: thermalexpansion references: - - https://en.wikipedia.org/wiki/Thermal_expansion + - https://en.wikipedia.org/wiki/Thermal_expansion, + 293.15K A_11: 14.e-6 -T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml index d7c71931b..a0a35c955 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml @@ -1,7 +1,7 @@ type: thermalexpansion references: - - https://en.wikipedia.org/wiki/Thermal_expansion + - https://en.wikipedia.org/wiki/Thermal_expansion, + 293.15K A_11: 17.e-6 -T_ref: 293.15 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml index 9798fb8a0..da8ead4c1 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml @@ -1,7 +1,7 @@ type: thermalexpansion references: - - https://en.wikipedia.org/wiki/Thermal_expansion + - https://en.wikipedia.org/wiki/Thermal_expansion, + 293.15K A_11: 11.8e-6 -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 16e78f82c..f77f79bba 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml @@ -4,7 +4,7 @@ references: - V.T. Deshpande and D.B. Sirdeshmukh, Acta Crystallographica 15:294-295, 1962, https://doi.org/10.1107/S0365110X62000742, - fit to Tab. 2 + fit to Tab. 2 (T_min=30ºC, T_max=210ºC) A_11: 1.639e-05 A_11,T: 1.799e-08 diff --git a/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml b/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml index 338f60fe2..cb29ab270 100644 --- a/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml +++ b/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml @@ -1,7 +1,7 @@ type: thermalexpansion references: - - https://en.wikipedia.org/wiki/Thermal_expansion + - https://en.wikipedia.org/wiki/Thermal_expansion, + 293.15K A_11: 4.5e-6 -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 a6d7d1868..198a2b4d3 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml @@ -4,17 +4,18 @@ references: - D.J. Dever, Journal of Applied Physics 43(8):3293-3301, 1972, https://doi.org/10.1063/1.1661710 + fit to Tab. II (T_min=25ºC, T_max=880ºC) -C_11: 231.7e+9 -C_11,T: -47.6e+6 -C_11,T^2: -54.4e+3 +C_11: 232.1e+9 +C_11,T: -4.678e+7 +C_11,T^2: -5.762e+4 -C_12: 135.8e+9 -C_12,T: -12.9e+6 -C_12,T^2: -7.3e+3 +C_12: 135.9e+9 +C_12,T: -1.695e+7 +C_12,T^2: 1.555e+3 -C_44: 116.8e+9 -C_44,T: -19.4e+6 -C_44,T^2: -2.5e+3 +C_44: 117.0e+9 +C_44,T: -2.047e+7 +C_44,T^2: -2.814e+2 -T_ref: 300 +T_ref: 293.15 From 663b84641e20521896ca15cd0473680fd5349ac6 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 22:29:56 +0100 Subject: [PATCH 06/12] needed for a complete set for Sn-beta --- examples/config/phase/thermal/Sn-beta.yaml | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100644 examples/config/phase/thermal/Sn-beta.yaml diff --git a/examples/config/phase/thermal/Sn-beta.yaml b/examples/config/phase/thermal/Sn-beta.yaml new file mode 100644 index 000000000..a4d16cd98 --- /dev/null +++ b/examples/config/phase/thermal/Sn-beta.yaml @@ -0,0 +1,18 @@ +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) + - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html + +K_11: 7.414e+1 +K_11,T: -6.465e-2 +K_11,T^2: 2.066e-4 + +K_33: 5.147e+1 +K_33,T: -4.506e-2 +K_33,T^2: 1.435e-4 + +T_ref: 293.15 + +C_p: 210.0 From 2c05395b88c4b0b6e693e87db2ad0845b4de1556 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 22:30:46 +0100 Subject: [PATCH 07/12] including test for new data --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 5774122bf..19a2a62de 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba +Subproject commit 19a2a62ded818e4843cf8a248ec6189ff9e4359b From 99c2f5855332885a2bf8ead476f1824ed9748fd8 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 12 Feb 2022 22:38:58 +0100 Subject: [PATCH 08/12] ensure that data is read --- src/phase_mechanical_elastic.f90 | 2 +- src/phase_thermal.f90 | 21 ++++++++++++++------- 2 files changed, 15 insertions(+), 8 deletions(-) diff --git a/src/phase_mechanical_elastic.f90 b/src/phase_mechanical_elastic.f90 index 7f30c8165..84ad7a20e 100644 --- a/src/phase_mechanical_elastic.f90 +++ b/src/phase_mechanical_elastic.f90 @@ -48,7 +48,7 @@ module subroutine elastic_init(phases) prm%C_11 = polynomial(elastic%asDict(),'C_11','T') prm%C_12 = polynomial(elastic%asDict(),'C_12','T') prm%C_44 = polynomial(elastic%asDict(),'C_44','T') - + if (any(phase_lattice(ph) == ['hP','tI'])) then prm%C_13 = polynomial(elastic%asDict(),'C_13','T') prm%C_33 = polynomial(elastic%asDict(),'C_33','T') diff --git a/src/phase_thermal.f90 b/src/phase_thermal.f90 index bc464d35a..11314531e 100644 --- a/src/phase_thermal.f90 +++ b/src/phase_thermal.f90 @@ -96,17 +96,24 @@ module subroutine thermal_init(phases) do ph = 1, phases%length Nmembers = count(material_phaseID == ph) - allocate(current(ph)%T(Nmembers),source=300.0_pReal) + allocate(current(ph)%T(Nmembers),source=T_ROOM) allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal) phase => phases%get(ph) thermal => phase%get('thermal',defaultVal=emptyDict) - param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal) ! ToDo: make mandatory? - param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal) ! ToDo: make mandatory? - param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal) ! ToDo: depends on symmtery - param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph)) - sources => thermal%get('source',defaultVal=emptyList) - thermal_Nsources(ph) = sources%length + ! ToDo: temperature dependency of K and C_p + if (thermal%length > 0) then + param(ph)%C_p = thermal%get_asFloat('C_p') + param(ph)%K(1,1) = thermal%get_asFloat('K_11') + if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33') + param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph)) + + sources => thermal%get('source',defaultVal=emptyList) + thermal_Nsources(ph) = sources%length + else + thermal_Nsources(ph) = 0 + end if + allocate(thermalstate(ph)%p(thermal_Nsources(ph))) enddo From bb6a62c475a34c6f764d6d647c04316089b16277 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 13 Feb 2022 01:49:07 +0100 Subject: [PATCH 09/12] more temperature dependent data --- PRIVATE | 2 +- .../phase/mechanical/elastic/Hooke_Cu.yaml | 22 ++++++++--- .../phase/mechanical/elastic/Hooke_Mg.yaml | 33 +++++++++++++---- .../phase/mechanical/elastic/Hooke_Ni.yaml | 24 ++++++++---- .../phase/mechanical/elastic/Hooke_Ti.yaml | 37 +++++++++++++++---- .../phase/mechanical/elastic/Hooke_W.yaml | 22 ++++++++--- examples/config/phase/thermal/Al.yaml | 6 +-- examples/config/phase/thermal/Cu.yaml | 6 +-- examples/config/phase/thermal/Fe.yaml | 6 +-- examples/config/phase/thermal/Ni.yaml | 14 +++++++ examples/config/phase/thermal/W.yaml | 6 +-- 11 files changed, 131 insertions(+), 47 deletions(-) create mode 100644 examples/config/phase/thermal/Ni.yaml 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 From ba16ea21a0a6d133fcaa7581afd417e4f47fd8c2 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 13 Feb 2022 14:48:15 +0100 Subject: [PATCH 10/12] avoid overfitting there are only 3 data points for C_13, with one close to 0K. Leave this point out and fit only a 1st order polynomial --- .../config/phase/mechanical/elastic/Hooke_Sn-beta.yaml | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml index a49c246f9..57cd2913c 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml @@ -4,7 +4,7 @@ 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 and Tab. IV (C_13) + fit to Fig. 2 (T_min=40K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K) C_11: 72.89e+9 C_11,T: -4.479e+7 @@ -14,9 +14,8 @@ C_12: 59.27e+9 C_12,T: 1.110e+7 C_12,T^2: 1.300e+4 -C_13: 35.97e+9 -C_13,T: -2.638e+7 -C_13,T^2: -1.123e+5 +C_13: 35.80e+9 +C_13,T: -2.870e+6 C_33: 88.77e+10 C_33,T: -5.361e+7 From e3a64ae4ff33867827611a3bd481db82aa583e4b Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 13 Feb 2022 14:57:01 +0100 Subject: [PATCH 11/12] don't fit close to 0K cryogenic temperatures are normally not of interest, avoid considering the strongly curved region below 80K in the fit gives probably better extrapolation properties for T>300K --- .../mechanical/elastic/Hooke_Sn-beta.yaml | 28 +++++++++---------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml index 57cd2913c..a208c3aec 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml @@ -4,29 +4,29 @@ 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=40K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K) + fit to Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K) -C_11: 72.89e+9 -C_11,T: -4.479e+7 -C_11,T^2: -3.149e+4 +C_11: 72.90e+9 +C_11,T: -4.399e+7 +C_11,T^2: -2.645e+4 C_12: 59.27e+9 -C_12,T: 1.110e+7 -C_12,T^2: 1.300e+4 +C_12,T: 1.058e+7 +C_12,T^2: 1.002e+4 C_13: 35.80e+9 C_13,T: -2.870e+6 -C_33: 88.77e+10 -C_33,T: -5.361e+7 -C_33,T^2: -2.770e+3 +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: -1.994e+7 -C_44,T^2: -9.519e+3 +C_44,T: -1.982e+7 +C_44,T^2: -8.711e+3 -C_66: 24.17e+9 -C_66,T: -1.919e+7 -C_66,T^2: -1.161e+4 +C_66: 24.18e+9 +C_66,T: -1.806e+7 +C_66,T^2: -4.112e+3 T_ref: 293.15 From bba105c2a824aae9133e3809fa129405d6f99549 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 13 Feb 2022 17:58:51 +0100 Subject: [PATCH 12/12] re-fit, documented details --- .../phase/mechanical/elastic/Hooke_Al.yaml | 26 ++++++++++--------- 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml index 97d45e62f..3550449a3 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml @@ -3,21 +3,23 @@ type: Hooke references: - G.N. Kamm and G.A. Alers, Journal of Applied Physics 35:327-330, 1964, - https://doi.org/10.1063/1.1713309 + 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 - https://doi.org/10.1016/0022-3697(69)90377-1 + https://doi.org/10.1016/0022-3697(69)90377-1, + fit to Tab. 2 (T_min=293K, T_max=900K) -C_11: 106.1e+9 -C_11,T: -359.3e+5 -C_11,T^2: -152.7e+2 +C_11: 106.9e+9 +C_11,T: -3.685e+7 +C_11,T^2: -1.016e+4 -C_12: 57.83e+9 -C_12,T: -781.6e+4 -C_12,T^2: -551.3e+1 +C_12: 60.55e+9 +C_12,T: -8.307e+6 +C_12,T^2: -4.353e+3 -C_44: 24.31e+9 -C_44,T: -142.9e+5 -C_44,T^2: -404.6e+1 +C_44: 28.37e+9 +C_44,T: -1.418e+7 +C_44,T^2: -3.253e+3 -T_ref: 300 +T_ref: 293.15