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Citation: X.-Y. Liu, F. Ercolessi, and J.B. Adams (2004), "Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy", Modelling and Simulation in Materials Science and Engineering, 12(4), 665-670. DOI: 10.1088/0965-0393/12/4/007.
Abstract: A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).

EAM setfl (2004--Liu-X-Y--Al--table--ipr1)
Notes: NEWAl.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams.
LAMMPS pair_style eam/alloy (2004--Liu-X-Y--Al--LAMMPS--ipr1)
See Computed Properties
Notes: Al-LEA.eam.alloy is a version of the same potential which has been formatted for use in LAMMPS ("D" was replaced by "e", "FCC" by "fcc", and "Al" was added on line 3).
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Liu-X-Y--Al--LAMMPS--ipr1.
Date Created: October 5, 2010 | Last updated: June 09, 2022