Embedded atom approach for gold-silicon system from ab initio molecular dynamics simulations using the force matching method

Abstract

In the present paper, an empirical embedded atom method (EAM) potential for gold-silicon (Au-Si) is developed by fitting to ab initio force (the 'force matching' method) and experimental data. The force database is generated within ab initio molecular dynamics (AIMD). The database includes liquid phase at various temperatures. Classical molecular dynamics simulations are performed to examine structural, coordination numbers, structure factors and dynamic properties of Au81Si19 alloy, with the interaction described via EAM model. The results are in good agreement with AIMD simulations and experimental data.