Calculation of thermophysical properties of magnesium antimonide (α-Mg3Sb2)

Abstract

Magnesium antimonide (alpha-Mg3Sb2) is investigated by molecular dynamics simulation to find thermophysical properties. Lattice parameters and heat capacities are calculated from room temperature to the melting point. Nearest neighbor distances of ions are measured from the radial distribution function and compared with experimental values. Bulk properties like elastic constants and bulk and shear moduli are found and tabulated with first-principle and experimental data.