Structural, elastic and thermodynamic properties of Ti2SC
Source abstract
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 Gruneisen parameter γ, the anisotropies Δp, Δ S1 and Δ S2, and the heat capacity are estimated at various pressures and temperatures.
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Research context
OpenAlex topics: MXene and MAX Phase Materials · 2D Materials and Applications · Boron and Carbon Nanomaterials Research
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