Systematics of elastic and thermodynamic properties of super-hardness cubic boron nitride under high pressure

Abstract

The elastic constants of cubic boron nitride (c–BN) are calculated by the first-principles method at ambient condition. The dependence of the elastic constants, the bulk modulus B, and the shear modulus G on the applied pressure are presented. The calculated results are in good agreement with the comparable experimental and theoretical values. The deviation from the Cauchy relation and the elastic anisotropy are investigated. The normalized elastic constants c ij ′ are introduced to investigate elasticity of c–BN in more detail. Moreover, the thermodynamic properties (Debye temperature, melting temperature) and sound velocity have been investigated under high pressure for the first time.