First-principles investigations of the structural, elastic, and thermodynamic properties of the MAX phase borides: Hf₂AB (A=S, Se, and Te)

Herein, the structural, elastic, electronic, and thermodynamic properties of the newly synthesized Hf(2)AB (A=S, Se, and Te) have been investigated utilizing the first-principles calculations. The optimized equilibrium lattice constants are in good agreement with the available experimental data. The elastic constants result show that Hf(2)AB are mechanically stable and brittle. The Vickers hardness is 17.5 GPa, 9.1 GPa, and 13.3 GPa for Hf2SB, Hf2SeB, and Hf2TeB, respectively. Furthermore, the anisotropic properties are discussed by different anisotropic factors. Finally, some thermodynamic properties (Debye temperature, minimum thermal conductivity, and melting temperature) are obtained and analyzed.