Elastic, Electronic, Dynamic and Thermodynamic Properties of YbPdH3

Abstract

A comprehensive computational investigation has been carried out for YbPdH3 via first principles calculations for the first time. Structural, electronic and thermodynamic properties are obtained. The obtained lattice constant of YbPdH3 is in a good agreement with the existing literature. Subsequently, the elastic constants are obtained and used to compute several parameters such as anisotropy, hardness, Cauchy pressure, shear and Young modulus, machinability index and Poisson’s ratio. According to Born stability criteria, YbPdH3 is mechanically stable material. Cauchy pressure and Poisson’s ratio indicates ductile nature. The anisotropy factor indicates anisotropic nature almost in every direction for Young modulus, shear modulus, linear compressibility and Poisson’s ratio. The machinability index (B/C44) is found to be 2.88 whereas Vickers hardness of YbPdH3 is computed via Chen’s model as 2.965. The electronic band structure of YbPdH3 demonstrates metallic characteristics since there is no band gap between valence and conduction band. The thermodynamic properties such as Debye temperature, Debye vibrational energy, vibrational free energy, entropy, heat capacity and melting temperature of YbPdH3 are also obtained. The heat capacity seems to reach its Dulong-Petit limit at about 300 K.