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2004--Liu-X-Y-Ercolessi-F-Adams-J-B--Al

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.
File(s):
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).
File(s):
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.
Link(s):
Date Created: October 5, 2010 | Last updated: July 09, 2021