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-Magnesium (Al-Mg) Alloys, Compounds, and MixturesM.I. Mendelev, M. Asta, M.J. Rahman and J.J. Hoyt, "Development of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys," Phil. Mag. 89, 3269-3285 (2009). DOI: 10.1080/14786430903260727
Notes: This file was submitted by M.I. Mendelev and posted on 17 Jul. 2009. The reference will be updated when available.
11 Jan. 2010 Update: Reference changed from 'in preparation' at the request of M.I. Mendelev (Ames Laboratory). He also supplied a new file where the first line of the header was updated to reflect the publication status. The original file (posted 17 Jul. 2009) can be found here.
New! Computed Properties: 2009--Mendelev-M-I--Al-Mg
X.-Y. Liu and J.B. Adams, "Grain-boundary segregation in Al-10%Mg alloys at hot working temperatures," Acta Mat. 46, 3467-3476 (1998). DOI: 10.1016/S1359-6454(98)00038-X
Notes: almg.liu is posted with the permission of J.B. Adams and X.-Y. Liu.
X.-Y. Liu, P.P. Ohotnicky, J.B. Adams, C. Lane Rohrer, R.W. Hyland, Jr., "Anisotropic surface segregation in Al-Mg alloys," Surf. Sci. 373, 357-370 (1997). DOI: 10.1016/S0039-6028(96)01154-5
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.
Notes: To make the mg-al-set.txt file work 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 the EAM/alloy version posted here.
Format: EAM/alloy setfl
New! Computed Properties: 1997--Liu-X-Y--Al-Mg
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