• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/076/01/0127-0138

    • Keywords

       

      TaW alloy; vacancy; anti-site defect; migration mechanism; modified analytic embedded-atom method.

    • Abstract

       

      Combining molecular dynamics (MD) simulation with modified analytic embeddedatom method (MAEAM), the formation, migration and activation energies of the point defects for six-kind migration mechanisms in B2-type TaW alloy have been investigated. The results showed that the anti-site defects TaW and W$_{\text{Ta}}$ were easier to form than Ta and W vacancies owing to their lower formation energies. Comparing the migration and activation energies needed for six-kind migration mechanisms of a Ta (or W) vacancy, we found that one nearest-neighbour jump (1NNJ) was the most favourable because of its lowest migration and activation energies, but it would lead to a disorder in the alloy. One next-nearest-neighbour jump (1NNNJ) and one third-nearest-neighbour jump (1TNNJ) could maintain the ordered property of the alloy but required higher migration and activation energies. So the 1NNNJ and 1TNNJ should be replaced by straight [100] six nearestneighbor cyclic jumps (S[100]6NNCJ) (especially) or bent [100] six nearest-neighbour cyclic jumps (B[100]6NNCJ) and [110] six nearest-neighbor cyclic jumps ([110]6NNCJ), respectively.

    • Author Affiliations

       

      Zhong-Liang Lin1 Jian-Min Zhang1 Yan Zhang2 Vincent Ji2

      1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, People’s Republic of China
      2. ICMMO/LEMHE UMR CNRS 8182, Université Paris-Sud 11, 91405 Orsay Cedex, France
    • Dates

       
  • Pramana – Journal of Physics | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.