Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature

Abstract

The structural and thermodynamic properties of Zr2AlC at high pressure and high temperature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2AlC are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young's modulus, and Vickers hardness of Zr2AlC are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Grüneisen parameter at high pressure and temperature are predicted for the first time.