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

      A NASSOUR

      Volume 39 Issue 5 September 2016 pp 1339-1347

    • Fulltext

       

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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

       
      Published
      15 September 2016
      Manuscript received
      27 October 2015
      Accepted
      15 March 2016

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