Studying Static, Dynamic and Transport Properties of Mg3Bi2

Abstract

In this study, new potential parameters for Mg3Bi2 are proposed which is the BornMayerHuggins 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 (C11, C12, C13, C33, C44), bulk modulus and shear modulus are found. All these data are compared with the limited number of experimental and rst-principle studies. Our results give a good description of the Mg3Bi2 system: lattice constants, transition temperature, melting temperature, diusion coecient, density and mechanical properties are promising.