• A computer simulation of LiKSO4

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      https://www.ias.ac.in/article/fulltext/boms/007/01/0031-0034

    • Keywords

       

      Molecular dynamics; computer simulation; lattice dynamics; diffusion; reorientation; LiKSO4; superionic conductor

    • Abstract

       

      Molecular-dynamics computer-simulation of an ionic molecular solid LiKSO4 has been carried out at 300 and 1000 K using the atom-atom potentials obtained from lattice dynamical studies. We observe hopping of lithium ions to interstitial positions which is related to reorientations of sulphate tetrahedra.

    • Author Affiliations

       

      S L Chaplot1 K R Rao1

      1. Nuclear Physics Division, Bhabha Atomic Research Centre, Bombay - 400 085, India
    • Dates

       
  • Bulletin of Materials Science | News

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