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

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/039/05/1339-1347

    • Keywords

       

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

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

    • Author Affiliations

       

      A NASSOUR1

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

       

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