• Tao Gao

      Articles written in Bulletin of Materials Science

    • Structural, elastic and thermodynamic properties of Ti2SC

      Hongzhi Fu Wenfang Liu Tao Gao

      More Details Abstract Fulltext PDF

      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, $B_{a}$ and $B_{c}$, almost linearly increase with pressure, and the former is always smaller than the latter. The ratio of $B_{c}/B_{a}$ 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 $\Delta_{p}, \Delta_{S1}$ and $\Delta_{S2}$, and the heat capacity are estimated at various pressures and temperatures.

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