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Au–Si alloys; ab initio calculations; molecular dynamics; EAM; force matching.

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 Au$_{81}$Si$_{19}$ alloy, with the interaction described via EAM model. The results are in good agreement with AIMD simulations and experimental data.

A NASSOUR¹

1. Laboratoire Sciences et Ingénierie, Matériaux et Procèdes; UMR CNRS 5266, ENSE, Grenoble, France

Published

15 September 2016

Manuscript received

27 October 2015

Accepted

15 March 2016