Calculation of thermophysical properties of magnesium antimonide (-Mg3Sb2)

Özet

Magnesium antimonide (-Mg3Sb2) is investigated by molecular dynamics simulation to nd thermophysicalproperties. Lattice parameters and heat capacities are calculated from room temperature to the melting point. Nearestneighbor 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 rst-principle andexperimental data.