interface_energy.info

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The following information is for the new H2 gas CALPHAD energy formulation:
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for cutoffs: eta = 0.05 to 0.95, 1e-6/0.49 (alpha phase), 1e-6/0.665 (delta phase)

kc = 0.07, kn = 0.2 (aJ/nm), 600 K: 302 mJ/m^2, width = 1.6 nm

NB that each temperature should have the parameters re-calculated.



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The following information is for the old H2 gas CALPHAD energy formulation:
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kc = 0, kn = 1 aJ/nm, 600 K: 512 mJ/m^2 width=2.6 nm for eta = 0.05 to 0.95, 1e-6/0.49 and 0.5/0.665 for cutoffs.

kc = 0, n1 = 0.8 aJ/nm, 600K: 394 mJ/m^2, width = 2.3 nm

kc = 0, n1 = 0.75 aJ/nm, 600K: 365 mJ/m^2, width = 2.2 nm

kc = 0, n1 = 0.5 aJ/nm, 600K: 239 mJ/m^2 width = 1.8 nm

kc = 0.5, n1 = 0.5 aJ/nm, 600K: 632 mJ/m^2, width = 1.9 nm

kc = 0.1, n1 = 0.75 aJ/nm, 600K: 509 mJ/m^2, width = 2.2 nm

kc = 0.01, n1 = 0.75 aJ/nm, 600K: 478 mJ/m^2, width = 2.2 nm

*NB: interface profile of c in these can do weird, non-smooth things.

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for cutoffs: eta = 0.05 to 0.95, 1e-6/0.49, 1e-6/0.665

kc=0.8, kn=0.8, 600K : 808 mJ/m^2.  Interface profile is good.

kc=0.1, kn=0.8, 600K: 585 mJ/m^2.  width = 3.0 nm

kc=0.1, kn=0.1, 600K: 287 mJ/m^2, width = 1.15 nm

kc=0.2, kn=0.2, 600K: 408 mJ/m^2, width = 1.6 nm

kc=0.18, kn=0.18, 600K: 388 mJ/m^2, width = 1.55 nm

kc=0.01, kn=0.18, 600K: 204 mJ/m^2, width=1.5 nm

kc=0.05, kn=0.2, 600 K: 283 mJ/m^2, width=1.6 nm

kc=0.07 kn=0.2 600 K: 307 mJ/m^2, width=1.6 nm