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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)
Notes: mg-al-set.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams and X.-Y. Liu.
File(s):
LAMMPS pair_style eam/alloy (1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1)
See Computed Properties
Notes: 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 Properties
Notes: 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: July 09, 2021