Warning! 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.
Citation: M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang, and K.M. Ho (2015), "Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10alloy", Modelling and Simulation in Materials Science and Engineering, 23(4), 045013. DOI: 10.1088/0965-0393/23/4/045013.
Abstract: A semi-empirical potential for the Al90Sm10 alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010 K s−1, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8*10^13 K s−1. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.
Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential "was developed to simulate the solidification/devitrification in the Al90Sm10 alloy." The reference was updated on 13 June 2015.
See Computed Properties Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 24 Oct. 2014. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2015--Mendelev-M-I--Al-Sm--LAMMPS--ipr1. Link(s):