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

被引：0

作者：

李燕峰 ^{[1
,2
]}

徐慧 ^{[1
,2
]}

夏庆林 ^{[1
]}

刘小良 ^{[1
]}

机构：

[1] School of Physical Science and Technology, Central South University

[2] School of Materials Science and Engineering, Central South University

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;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

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

页码：1773 / 1779

页数：7

共 3 条

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中国有色金属学报, 2007, (08) :1297-1301

[2]

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[3]

In situ synthesis of TiB 2 /Mg composite by self-propagating high-temperature synthesis reaction of the Al–Ti–B system in molten magnesium[J] . H.Y. Wang,Q.C. Jiang,Y.G. Zhao,F. Zhao.Journal of Alloys and Compounds . 2004 (1)

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