Studying Static, Dynamic and Transport Properties of Mg3Bi2

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Kayadibi F., GÜNAY S. D., TAŞSEVEN Ç.

ACTA PHYSICA POLONICA A, cilt.128, sa.3, ss.440-446, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 128 Sayı: 3
  • Basım Tarihi: 2015
  • Doi Numarası: 10.12693/aphyspola.128.440
  • Dergi Adı: ACTA PHYSICA POLONICA A
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.440-446
  • Yıldız Teknik Üniversitesi Adresli: Evet

Özet

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.