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      https://www.ias.ac.in/article/fulltext/boms/034/07/1617-1625

    • Keywords

       

      Ti2SC; elastic properties; thermodynamic properties; Ab initio calculations.

    • Abstract

       

      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.

    • Author Affiliations

       

      Hongzhi Fu1 2 Wenfang Liu3 Tao Gao4

      1. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P.R. China
      2. National Laboratory of Superhard Materials, Jilin University, Changchun 130012, P.R. China
      3. College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China
      4. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. China
    • Dates

       
  • Bulletin of Materials Science | News

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