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Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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Updated! Potentials that share interactions are now listed as related models.
1997--Liu-X-Y-Ohotnicky-P-P-Adams-J-B-et-al--Al-Mg
Citation: X.-Y. Liu, P.P. Ohotnicky, J.B. Adams, C. Lane Rohrer, and R.W. Hyland (1997), "Anisotropic surface segregation in Al-Mg alloys",
Surface Science,
373(2-3), 357-370. DOI:
10.1016/s0039-6028(96)01154-5.
Abstract: A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1–10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.
EAM setfl (1997--Liu-X-Y--Al-Mg--table--ipr1)
See Computed PropertiesNotes: To make the mg-al-set.txt file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Mg Al" and the "D"s with "E"s in the numbers. This has been done in mg-al-set.eam.alloy.
File(s):
See Computed PropertiesNotes: Listing found at https://openkim.org. This KIM potential is based on the files from 1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022