Studying Static, Dynamic and Transport Properties of Mg3Bi2


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Kayadibi F., GÜNAY S. D. , TAŞSEVEN Ç.

ACTA PHYSICA POLONICA A, vol.128, no.3, pp.440-446, 2015 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 128 Issue: 3
  • Publication Date: 2015
  • Doi Number: 10.12693/aphyspola.128.440
  • Journal Name: ACTA PHYSICA POLONICA A
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.440-446

Abstract

In this study, new potential parameters for Mg3Bi2 are proposed which is the Born-Mayer-Huggins type potential. Static, dynamic and transport properties are studied for this material from 300 K up to 1600 K with classical molecular dynamics simulation. Mechanical properties; like elastic constants (C-11, C-12, C-13, C-33, C-44), bulk modulus and shear modulus are found. All these data are compared with the limited number of experimental and first-principle studies. Our results give a good description of the Mg3Bi2 system: lattice constants,alpha -> beta transition temperature, melting temperature, diffusion coefficient, density and mechanical properties are promising.