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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.

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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.
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.
Date Created: October 5, 2010 | Last updated: June 09, 2022