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.
Aluminum-Iron (Al-Fe) Alloys, Compounds, and MixturesM.I. Mendelev, D.J. Srolovitz, G.J. Ackland, and S. Han, "Effect of Fe segregation on the migration of a non-symmetric sigma-5 tilt grain boundary in Al," J. Mater. Res., 20 208-218 (2005). DOI: 10.1557/JMR.2005.0024
Notes: These files were provided by Mikhail Mendelev.
Format: EAM/FS setfl
New! Computed Properties: 2005--Mendelev-M-I--Al-Fe
Aluminum, Silicon, Magnesium, Copper, and Iron (Al, Si, Mg, Cu, and Fe) AlloysB. Jelinek, S. Groh, M. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes, "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys," Phys. Rev. B 85, 245102 (2012). DOI: 10.1103/PhysRevB.85.245102
Notes: This file was sent by Bohumir Jelinek (Mississippi State University) and posted on 3 July 2012. He noted, "This is a MEAM potential for Al, Si, Mg, Cu, Fe alloys. It works with LAMMPS, version 19 Jul 2011 or later, when compiled with MEAM support. Most of the MEAM potential results presented in the accompanying paper can be reproduced with Atomistic Simulation Environment (ASE) and testing routines provided in ase-atomistic-potential-tests-rev60.tar.gz"
Format: MEAM parameters
New! Computed Properties: 2012--Jelinek-B--Al-Si-Mg-Cu-Fe
Date created: October 5, 2010 | Last updated: April 9, 2018