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      https://www.ias.ac.in/article/fulltext/boms/028/07/0651-0661

    • Keywords

       

      Phase transition; elastic constants; thermodynamical properties.

    • Abstract

       

      An effective interaction potential (EIOP) is developed to invoke the pressure induced phase transition from zinc blende (𝐵3) to rocksalt (𝐵1) structure and anharmonic properties in ZnX (X = Se, S, Te) semiconductors. The effective interaction potential incorporates the long range Coulomb interaction, van der Waals interaction and short-range repulsive interaction up to second neighbour ions within the Hafemeister and Flygare approach as well as the charge transfer effects caused by the electron-shell deformation of the overlapping ions. The van der Waals coefficients are computed by the Slater Kirkwood variation method as a first step. Later on, we evaluate volume collapse, second order and third order elastic constants with pressure pointing to the systematic trends in all compounds of zinc blende structure and their thermal properties such as force constant, Gruneisen parameter, compressibility, Debye temperature etc. The vast volume discontinuity in pressure–volume (PV) phase diagram identifies the structural phase transition from zinc blende (𝐵3) to rock salt (𝐵1) structure and is consistent with those revealed from earlier reports.

    • Author Affiliations

       

      Dinesh Varshney1 P Sharma1 N Kaurav1 R K Singh2

      1. School of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452 017, India
      2. Lakshmi Narayan College of Technology, Raisen Road, Bhopal 462 021, India
    • Dates

       
  • Bulletin of Materials Science | News

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    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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