Effect of Hafnium Ternary Addition on Ductility of Aerospace Material Rh3Ta – A Theoretical Study

Abstract

The effect of Hafnium ternary addition on the structural, elastic and electronic properties of Rh3Ta is investigated by means of the first-principles calculations based on the density functional theory. The lattice parameter and the other ground state properties are calculated using Birch-Murnaghan equation of states. The calculated values of lattice constant are in good agreement with the available data. The values of elastic constants (C11, C12, C44), bulk modulus (B), shear modulus (G), Young’s modulus (E), Cauchy pressure, Pugh criteria and Poisson’s ratio are calculated and discussed. Ductility of the compounds is analyzed by using Cauchy pressure, Pugh criteria and Poisson’s ratio, and is verified with the respective electron density plots. The band structure and density of states are illustrated and compared.