Electronic structure and chemical bond of titanium diboride

Min Xin-min; Xiao Rui-juan; Wang Hao; Wang Wei-min

doi:10.1007/BF02838790

Journal of Wuhan University of Technology Materials Science Edition ›› 2003, Vol. 18 ›› Issue (2) : 11 -14. DOI: 10.1007/BF02838790

Article

Electronic structure and chemical bond of titanium diboride

Author information +

History +

PDF

Abstract

Titanium diboride was calculated by the density function and discrete variational (DFT-DVM) method to study the relation between structure and properties. Titanium and its first-nearest boron atoms form a strong covalent bond, so TiB₂ has high melting point, hardness and chemical stability. Titanium atom releases two electrons to form Ti²⁺ ions, and a boron atom gets one electron to come into B⁻ ion. B⁻ takes the sp² hybrid and forms σ bonds to link other boron atoms in the same layer. The other one 2p_z orbital of every B⁻ ion in the same layer interacts each other to form the π molecular orbital, so TiB₂ has fine electrical property. The calculated density of state is close to the result of XPS experiment of TiB₂. Mainly Ti3d and B2p atomic orbitals contribute the total DOS near the Fermi level.

Keywords

titanium diboride / property / calculation / electronic structure / chemical bond

Cite this article

Download citation ▾

Min Xin-min, Xiao Rui-juan, Wang Hao, Wang Wei-min. Electronic structure and chemical bond of titanium diboride. Journal of Wuhan University of Technology Materials Science Edition, 2003, 18(2): 11-14 DOI:10.1007/BF02838790

登录浏览全文

4963

注册一个新账户忘记密码

References

Publishing order | Descend order by publishing year | Descend order by cited within

[1]	Sanchez J M, Azcona I, Castro F. Mechanical Properties of Titanium Diboride Based Cermets. Journal of Materials Science, 2000, 35: 9-14.

[2]	Park J H, Koh Y H, Kim H E, Hwang C S. Densification and Mechanical Properties of Titanium Diboride with Silicon Nitride as a Sintering Aid. Journal of American Ceramic Society, 1999, 82(11): 3037-3042.

[3]	Barandika M G, Echeberria J J, Sanchez J M, Castro F. Consolidation, Microstructure, and Mechanical Properties of a TiB₂−Ni₃Al Composites. Materials Research Bulletin, 1999, 34(1): 53-61.

[4]	Jia-ming Ji, Fei Zhou, Zhong-hua Li, . Electron Theory Studies on Structure and Properties for TiB₂ and ZrB₂ Phases. The Chinese Journal of Noferrous Metals, 2000, 10(3): 358-360.

[5]	Shen-xiou Xiao, Cong-yu Wang, Tian-lang Chen. The Method of Density Function and Discrete Variation Used in Chemistry and Material Physics, 1998, Beijing: Science Press.

[6]	Xin-min Min, Han-lie Hong, Ji-ming An, . Structure and Chemical Bond of Thermoelectric Ce−Co−Sb Skutterudites. J. Wuhan Univ. Tech.-Mat. Sci. Ed., 2001, 16(1): 10-13.

[7]	Xin-min Min, Han-lie Hong, Ji-ming An. Quantum Chemistry Calculation on the Interaction between Kaolinite and Gold. J. Wuhan Univ. Tech.-Mat. Sci. Ed., 2001, 16(14): 58-61.