Theoretical study of the elastic and thermodynamic properties of Pt_{3}Al with the L1_{2} structure under high pressure

Abstract

In this work, the elastic and thermodynamic properties of Pt$_{3}$Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt$_{3}$Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio $\nu$ and elastic modulus ratio ($B/G$), Pt$_{3}$Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt$_{3}$Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature $\Theta_\textrm{D}$, specific heats $C_{P}$, thermal expansion coefficient $\alpha$, and Gr\"{u}neisen parameter $\gamma$ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K.