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

[摘要] In the present paper, an empirical embedded atom method (EAM) potential for goldâ€�?�silicon (Auâ€�?�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.

[学科分类] 材料工程

[关键词] Auâ€�?�Si alloys;ab initio calculations;molecular dynamics;EAM;force matching.