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Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy

TitleDevelopment of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy
Publication TypeJournal Article
Year of Publication2015
AuthorsMendelev, MI, Zhang, F, Ye, Z, Sun, Y, Nguyen, MC, Wilson, SR, Wang, CZ, Ho, KM
JournalModelling and Simulation in Materials Science and Engineering
Volume23
Pagination045013
Date Published06
Type of ArticleArticle
ISBN Number0965-0393
Accession NumberWOS:000353948400013
Keywordsconsistent, crystalline, cu, liquid al, liquid/glass, metals, molecular dynamics simulation, semi-empirical potentials, structure, system
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 8.1013 K s(-1). Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.

DOI10.1088/0965-0393/23/4/045013
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Structures and Dynamics