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

The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB 2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results...

Full description

Saved in:
Bibliographic Details
Published inJournal of Central South University of Technology. Science & technology of mining and metallurgy Vol. 18; no. 6; pp. 1773 - 1779
Main Authors Li, Yan-feng, Xu, Hui, Xia, Qing-lin, Liu, Xiao-liang
Format Journal Article
LanguageEnglish
Published Heidelberg Central South University 01.12.2011
Subjects
Engineering
Metallic Materials
Debye model
titanium boride
thermodynamic properties
electronic structure
density functional theory
Online AccessGet full text
ISSN1005-9784
1993-0666
DOI10.1007/s11771-011-0901-5

Cover

More Information
Summary:The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB 2 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 TiB 2 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 TiB 2 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.
ISSN:1005-9784
1993-0666
DOI:10.1007/s11771-011-0901-5