Ab Initio Calculation of Mechanical and Thermodynamic Properties of Ag2ScAl Compound

Abstract

Structural optimization of the cubic Ag₂ScAl compound, a member of the Heusler family, was made, and its elastic constants were calculated using optimized values. Since the calculated elastic constants meet the mechanical stability criteria, their elastic modulus was calculated. Its anisotropy has been studied in detail. A number of physical properties such as Debye temperature, melting temperature, minimum thermal conductivity and Vicker hardness, which are important in terms of materials science and engineering, were investigated.