First-principles calculation of structural and thermodynamic properties of titanium boride

Abstract

The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB₂ were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB₂ is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti-Ti bond up to the Fermi level. The Ti-B hybrid bond in TiB₂ is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.

Keywords

electronic structure / Debye model / thermodynamic properties / density functional theory / titanium boride

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