First-Principles Study on Thermodynamic Properties of Ti₂AlC and Ti₂SC

Abstract

First-principles calculations of the thermodynamic properties of Ti₂AlC and Ti₂SC were carried out. The temperature dependence of bulk modulus, the pressure dependence of normalized volume V⁄V₀, thermal expansion coefficient, specific heats, and Debye temperature were successfully obtained through the quasi-harmonic Debye model in the temperature range from 0 to 1000 K and the pressure range from 0 to 50 GPa. The calculated results were compared with available experimental data. The effects of the bonding strength of Ti-S and Ti-Al on the thermodynamic properties were discussed.