A molecular dynamics study of zirconium nitride

A molecular dynamics (MD) calculation was performed for zirconium nitride (ZrN) in the temperature range from 300 to 2800 K to evaluate the thermophysical properties, viz., the lattice parameter (a), linear thermal expansion coefficient (αlin), compressibility (β), heat capacity (CP), and thermal conductivity (λ). A Morse-type potential function added to the Busing-Ida type potential was employed as the potential function for interatomic interactions. The interatomic potential parameters were semi-empirically determined by fitting to the experimental values of variations of the lattice parameter with temperature and pressure. In case of the heat capacity, the lattice vibration contribution (CV) and lattice dilational contributions (Cd) were evaluated, and in case of the thermal conductivity, only the phonon contribution (λlat) was evaluated by the MD calculation.