A molecular dynamics study of zirconium nitride

Abstract

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 ( α lin), compressibility ( β), heat capacity ( C P ), 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 ( C V) and lattice dilational contributions ( C d) were evaluated, and in case of the thermal conductivity, only the phonon contribution ( λ lat) was evaluated by the MD calculation.