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    • Keywords

       

      Mercury-zinc-chalcogenide ternary alloys; DFT; FP-LAPW; WC-GGA; elastic and thermal properties; Hgconcentration dependence of calculated properties.

    • Abstract

       

      First principle calculations of elastic and thermal properties of zinc-blende specimens within Hg$_x$Zn$_{1–x}$S, Hg$_x$Zn$_{1-x}$Se and Hg$_x$Zn$_{1-x}$Te ternary systems are executed. Elastic stiffness constants decrease non-linearly with increasing Hg-concentration in each system. Each cubic sample is mechanically and dynamically stable, elastically anisotropic, compressible against elastic deformation, ductile and fairly plastic. Hardness of specimens in each system reduces with enhancement in Hg-composition. Mixed kind of bonding with dominancy of covalent over ionic in most cases, bond bending over stretching and central type of interatomic bonding forces are calculated. In each system,covalency, Debye temperature and frequency, Debye temperature for acoustic phonon, thermal conductivity and melting temperature of specimens decreases, while Philip ionicity and Gruneisen parameter increases with enhancingHg-concentration.

    • Author Affiliations

       

      MANISH DEBBARMA1 SUBHENDU DAS1 2 BIMAL DEBNATH1 DEBANKITA GHOSH1 SAYANTIKA CHANDA1 RAHUL BHATTACHARJEE1 3 SURYA CHATTOPADHYAYA1

      1. Department of Physics, Tripura University, Suryamaninagar 799022, India
      2. Department of Physics, D. D. M. College, Khowai 799202, India
      3. Department of Physics, Women’s College, Agartala 799001, India
    • Dates

       
  • Bulletin of Materials Science | News

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