Studying Static, Dynamic and Transport Properties of Mg3Bi2

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.