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

被引：26
作者：
Li Yan-feng [1 ,2 ]
Xu Hui [1 ,2 ]
Xia Qing-Lin [1 ]
Liu Xiao-liang [1 ]
机构：
[1] Cent S Univ, Sch Phys Sci & Technol, Changsha 410083, Peoples R China
[2] Cent S Univ, Sch Mat Sci & Engn, Changsha 410083, Peoples R China
来源：
JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY | 2011年 / 18卷 / 06期
关键词：
electronic structure; Debye model; thermodynamic properties; density functional theory; titanium boride; EQUATION-OF-STATE; ELASTIC-CONSTANTS; BAND-STRUCTURE; TIB2; SOLIDS;
D O I：
10.1007/s11771-011-0901-5
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
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.
引用
收藏
页码：1773 / 1779
页数：7
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