Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy
MI Mendelev and F Zhang and Z Ye and Y Sun and MC Nguyen and SR Wilson and CZ Wang and KM Ho, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045013 (2015).
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.
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