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The mechanical and thermomechanical properties of superlattice Mg 3 Cd (D0 19 ) in the pressure range 0–50 GPa were investigated using the first-principles method. The lattice constants, unit cell volume, and density were investigated. The calculated lattice constants are in good agreement with experimental and other theoretical values. The elastic moduli (such as bulk modulus, shear modulus, Young’s modulus) of polycrystalline materials were derived from the single-crystal elastic constants. In addition, Poisson’s ratio,  B/G , and Cauchy pressure were investigated. The calculated results show that Mg 3 Cd is a ductile material and exhibits metallic properties under various pressures. The dependence of thermodynamic properties on temperature and pressure are also discussed by using the quasi-Debye model approximation.

First-principles study of the mechanical and thermodynamic properties of ordered phase Mg 3 Cd under high pressure