Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy. (23rd April 2015)

• Record Type: Journal Article
• Authors: Mendelev, M I; Zhang, F; Ye, Z; Sun, Y; Nguyen, M C; Wilson, S R; Wang, C Z; Ho, K M
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 23:Number 4(2015)
• Publication Date: 2015-04-23
• Subjects: semi-empirical potentials -- molecular dynamics simulation -- liquid/glass structure; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/0965-0393/23/4/045013
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: A semi-empirical potential for the Al90 Sm10 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 Al90 Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 10 10 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 Al90 Sm10 alloy.