Structural, elastic and thermodynamic properties of Ti2SC

The structural parameters, elastic constants and thermodynamic properties of Ti2SC were investigated under pressure and temperature by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation. The obtained results are in agreement with the available experimental data. The bulk moduli along the a- and c-axes, Ba and Bc, almost linearly increase with pressure, and the former is always smaller than the latter. The ratio of Bc/Ba has a trend of gradual increase as the pressure increases. It is found that the elastic constants, anisotropy and Debye temperature of Ti2SC increase with pressure, while axial compressibility along the a- and c-axes decreases with pressure. The thermal properties including the equation of state, the Grüneisen parameter γ, the anisotropies Δp, ΔS1 and ΔS2, and the heat capacity are estimated at various pressures and temperatures.