Atomistic study of elastic constants and thermodynamic properties of cubic boron nitride

Equilibrium properties of cubic boron nitride (c-BN) are investigated by using a molecular-dynamics simulation based on the Tersoff empirical interatomic potential. Elastic constants and thermodynamic properties of c-BN are also calculated. We find that the elastic modulus C11 is smaller than the experimental data, while C12 is somewhat large. The elastic modulus C44 is in good agreement with the theoretical calculations and experiment. Thermal expansion coefficient and specific heat are also in agreement with experimental data.