Search

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. [ABSTRACT FROM AUTHOR]