Prediction study of the axial compressibility, anisotropy and dynamic properties for single crystal Ti2GeC

A theoretical formalism is used to study Ti2GeC the compressibility, anisotropy and thermodynamic properties under pressure. 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 value of Bc/Ba has a trend of gradual increase as the pressure increases. It is found that the elastic constants, anisotropies and Debye temperature of Ti2GeC increase monotonically with pressure. The thermal properties including the equation of state, hermal expansion coefficient α, the Grüneisen parameter γ, the anisotropies Δp, ΔS1 and ΔS2, at various pressures and temperatures are estimated.