Stability and elastic properties of B2 CoX (X = Ti, Zr and Hf) intermetallic compounds as a function of pressure

摘要

By means of first-principles calculations within the generalised gradient approximation (GGA), phase stability, elastic properties and electronic structures of B2 CoX (X = Ti, Zr and Hf) compounds as a function of pressure have been investigated. The formation energy indicates that CoTi is the most stable phase in these three B2 phases under different pressures. The elastic properties of B2 Co (X = Ti, Zr and Hf), calculated via the Voigt-Reuss-Hill (VRH) approximation, increase with increasing pressure. The mechanical anisotropies are characterised by the universal anisotropy index (A(U)) and the Zener anisotropy index (A(Z)). The sound velocities, Debye temperatures and melting temperature under applied pressure are also evaluated. Electronic structure show that the changes in the charge distribution are moderate under applied pressure, resulting in the general characteristics of the bonding between X (X = Ti, Zr and Hf) and Co remain unchanged.