A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals


Guler E. , Guler M.

Brazilian Journal of Physics, vol.45, no.3, pp.296-301, 2015 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 45 Issue: 3
  • Publication Date: 2015
  • Doi Number: 10.1007/s13538-015-0320-4
  • Journal Name: Brazilian Journal of Physics
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.296-301
  • Keywords: ZnS, Elastic constants, Mechanical properties, Shell model, GULP, PHASE-TRANSITION, DEPENDENCE, CONSTANTS, SE

Abstract

© 2015, Sociedade Brasileira de Física.Structural, elastic, and mechanical properties of blende-type zinc sulfide (bt-ZnS) were investigated under pressures up to 20 GPa. Unlike previous theoretical calculations, an existing mixed-type interatomic potential was applied with geometry optimization calculations. B3 → B1 phase transition pressure was obtained as 17 GPa under zero pressure and temperature. Pressure dependence of typical cubic elastic constants, bulk, shear and Young moduli, elastic wave velocities, Kleinman parameter, static and high-frequency dielectric constants of bt-ZnS were also obtained. Overall, our results for the considered parameters of bt-ZnS are in good agreement with experiments and better than those of several available theoretical data.