First-principle studies of the structural, elastic, electronic and thermal properties of Ta2AlC MAX-phase

The structural, electronic, mechanical and thermal properties of Ta 2 AlC MAX-phase were investigated by performing first-principles calculation using density functional theory (DFT). The calculation results showed that the Ta 2 AlC MAX-phase has mechanical and thermodynamic stability, and it has some brittleness, and exhibits anisotropic behavior. The thermodynamic properties of Ta 2 AlC, such as the volume, thermal expansion coefficient, bulk modulus, Debye temperature and heat capacity in the pressure range of 0–80 GPa and the temperature range of 0–1200 K, are predicted by quasi-harmonic Debye model in this work.