Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy. (23rd April 2015) - Mendelev, M I
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.