Study of first principles on anisotropy and elastic constants of yal3 compound

Abstract

Using the density functional theory (DFT) calculations, the structural optimization of the YAl3 compound was performed on the generalized gradient approximation (GGA) with quantum ESPRESSO (QE) software. Elastic constants were calculated after the optimization process. Polycrystalline quantities, such as bulk and shear modulus, Young’s modulus, and Poisson’s ratio, were determined using calculated elastic constants. The anisotropy of the compound was studied in detail. As a result of the calculations made, it was observed that the YAl3 compound exhibited mechanically stable structure and anisotropic behavior. In the ht2-YAl3 phase, the effect of pressure on physical properties was investigated in detail. The obtained results were compared with the existing experimental and other theoretical data. © 2020, Canadian Science Publishing. All rights reserved.