The Implications of Pressure on Mechanical and Thermodynamic Properties of Ni2X (X = Sc, Ti, V)Al: DFT Calculation

Abstract

In this study, the structural, mechanical, anisotropic, and thermodynamic properties of the L2(1) cubic Ni2XAl alloy were investigated under a pressure of 0-500 kbar. Open-source Quantum-Espresso (QE) software based on density functional theory (DFT) and pseudopotential method was used for calculations. The lattice parameter of the Ni2XAl alloy at ambient pressure was calculated, on average, 0.66% different from the literature data. It was observed that there was no phase transition at the pressures studied. It was seen that Ni2ScAl alloy is more sensitive to the applied pressure change than other alloys in terms of volume. Elastic constants were calculated using optimized parameters, which differed by 9% on average from the literature data. Since the calculated elastic constants met the mechanical stability criteria, some physical properties such as elastic modulus, anisotropic and thermodynamic properties, Vicker hardness, Debye and melting temperature, and thermal conductivity were calculated. All the calculated data were compared with the literature.