Computational investigation of structural stability, mechanical, electronic and phonon properties of Pd₃Zr compound in L1₂ and D0₂₄ phases

Ab initio calculations based on the density functional theory (DFT) have been used to predict the structural stability, mechanical, phonon and electronic properties of Pd₃Zr compound in cubic L1₂ and hexagonal D0₂₄ phases. The calculated structural parameters are in good accord with available experimental and theoretical results. The formation enthalpy values reveal that the hexagonal structure is more stable than cubic one. Elastic constants and their related mechanical parameters were calculated and compared with the existing data of similar type of compounds. Elastic stability criteria show that both structures are mechanically stable. Bulk modulus, shear modulus and Vicker’s hardness values indicate that the hexagonal structure is the hardest. The computed Young’s modulus demonstrates that the hexagonal structure is stiffer than cubic one. The values of Poisson’s ratio, Pugh’s index and Cauchy pressure indicate the ductility of the studied compound. The calculated anisotropic factor shows the anisotropic nature for both structures. The value of the machinability index of the hexagonal phase predicted good machinability with excellent lubricating properties, implying the possible application in the industrial sector. The large value of melting and Debye temperature suggests that the present compound is a suitable candidate for high thermal applications. The analysis of the electronic band structures and density of states (DOS) reveals that the studied compound has a metallic nature. The phonon dispersion curves ensure the dynamical stability of Pd₃Zr.