Structural phase transition and elastic properties in CuCl at high pressure

Abstract

Theoretical examinations of structural stabilities, elastic constants, and some other mechanical moduli of CuCl material in the cubic structure up to a pressure of 10 GPa have been performed. The computations are completed utilizing the pseudo-potential method within the framework of density functional theory. The generalized gradient approximation of the revised Perdew-Burke-Ernzerhof has been utilized for computing exchange-correlation functional. The pressure dependence of features of interest is presented, analyzed, and discussed. The pressure transition from zinc-blende to rocksalt phase is found at about 10 GPa, and the corresponding volume collapses at around 12.5%. These are consistent very well with the experimentally measured data which are lying in the range of 8.2-10.6 GPa and 11-13%, respectively. The test of the anisotropy factor points out that the CuCl is stiffest along the ⟨111⟩ body diagonals when pressure is extended from 0 to 10 GPa