The investigation of structural, electronic, elastic and thermodynamic properties of Gd1−xYxAuPb alloys: A first principle study

Abstract

First principle calculations have been employed to investigate the effects of Y concentration, pressure and temperature on various properties of Gd1−xYxAuPb (x=0,0.25,0.5,0.75,1) alloys using density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) is used to perform the calculated results of this paper. Phase stability of Gd1−xYxAuPb alloys is studied using the total energy versus unit cell volume calculations. The equilibrium lattice parameters of these alloys are in good agreement with the available experimental results. The mechanical stability of Gd1−xYxAuPb alloys is proved using elastic constants calculations. Also, the influence of Y concentration on elastic properties of Gd1−xYxAuPb alloys such as Young's modulus, shear modulus, Poisson's ratio and anisotropy factor are investigated and analyzed. By considering both Pugh's ratio and Poisson's ratio, the ductility and brittleness of these alloys are studied. In addition, the total density of states and orbital's hybridizations of different atoms are investigated and discussed. Moreover, the effect of pressure and temperature on some important thermodynamic properties is investigated.