Pressure effects on elastic and thermodynamic properties of Zr3Al intermetallic compound

The elastic and thermodynamic properties of the L12 type (Cu3Au) structure Zr3Al intermetallic compound under high pressure and temperature are investigated by using ab initio plane-wave pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA). The result of the heat of formation of Zr3Al crystal investigated is in consistent with those by others. The elastic properties of the cubic Zr3Al under high pressure are studied for the first time, and we found its elastic modulus, compressional and shear wave velocities are increasing monotonically with increasing pressure. Finally, the thermodynamic properties of the cubic Zr3Al are predicted by using the quasi-harmonic Debye model. The Debye temperature Θ, the bulk modulus B, the heat capacity Cv, and the thermal expansion α are calculated as a function of the pressure and temperature in the ranges of 0–55 GPa and 0–1800 K.