High Pressure Structural, Elastic and Mechanical Properties of Metallic CuX (X = Zn and Zr) Binary Intermetallics

We have performed an ab-initio investigation on structural, elastic and mechanical properties of CuX (X = Zn and Zr) intermetallic compound under pressure. The calculations were conducted using full-potential linearized augmented plane wave method within density functional theory. The results presented in the favor of above properties are obtained using generalized gradient approximation of Perdew, Burke and Ernzrhof (PBE) for exchange correlation potential. Our calculated structural parameters are consistent with both the available experimental and previously presented theoretical data. The second order elastic constants, bulk modulus, modulus of rigidity and Young’s modulus have been successfully calculated. The studied compounds are found to be ductile in nature in accordance with Pugh’s criteria.