Mechanical Properties of Y2Al Crystal

Abstract

Using density functional theory (DFT) calculations, we study the structural parameters and mechanic properties of Y₂Al compound. The independent elastic constants of Y₂Al compound were calculated and the results show that Y₂Al compound is mechanically stable. Some polycrystalline quantities such as the bulk and shear moduli, Young’s modulus, and Poisson’s ratio of Y₂Al compound were derived from calculated elastic constants. The obtained results were compared with the existing experimental and other theoretical data.