A FP-LAPW Study of Structural, Electronic, Elastic and Mechanical Properties of CePd3 Intermetallic Compound

Abstract

A theoretical study of structural, electronic, elastic and mechanical properties of CePd₃ intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a₀), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated the elastic constants (C₁₁, C₁₂ and C₄₄), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy’s pressure (C₁₁- C₁₂). The mechanical properties such as Young’s modulus, shear modulus, anisotropic ratio, Poison’s ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v_m), density (ρ) and Debye temperature (θ_D) of this compound are also estimated from the elastic constants.

Keywords: Pugh’scriteria; Density functional theory; Elastic constants; Ductility.