Studies Thermophysical Properties of MgO by First Principle Simulation

Abstract

The thermal properties of MgO were simulated by molecular dynamics (MD) method. In this present, we have investigated thermophysical properties of MgO at the temperature range from 300 to 2000 K. The MD could be indicated lattice parameter, bulk modulus, linear thermal expansion coefficient (αlin), heat capacity at constant volume, heat capacity at constant pressure, pair correlation of ions and thermal conductivity by partial ionic model (PIM). The Busing-Ida with potential parameters was employed for interatomic potential function. The results showed the lattice parameters, the αlin and the heat capacities of MgO increases with increasing temperature,whereas the bulk modulus and the thermal conductivity decreases with increasing temperature are agreement with literature data.