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. [doi:10.2320/matertrans.MAW200903]
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