First-principles calculations of thermodynamic properties of TiB2 at high pressure

Abstract: The equations of state (EOS) and other thermodynamic properties of TiB2 are investigated using ab initio plane-wave pseudopotential density functional theory method. The obtained results are in good agreement with the experimental measured data and other theoretical calculated ones. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V 0 on pressure P, cell volume V on temperature T, and Debye temperature Θ and specific heat C V on pressure P are successfully obtained. [Copyright &y& Elsevier]