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Anisotropic surface stability of TiB2: A theoretical explanation for the easy grain coarsening

Published online by Cambridge University Press:  25 April 2017

Wei Sun ,
Huimin Xiang ,
Fu-Zhi Dai ,
Jiachen Liu  and
Yanchun Zhou
Wei Sun
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China; and Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China
Huimin Xiang
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Fu-Zhi Dai
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Jiachen Liu
Affiliation:
Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China
Yanchun Zhou*
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
*
a) Address all correspondence to this author. e-mail: yczhou@imr.ac.cn, yczhou714@gmail.com
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Abstract

The exaggerated grain growth, anisotropic crystallite morphology, and thermal expansion are the main reasons for the microcracking of sintered TiB2, wherein grain coarsening and anisotropic crystallite morphology are believed to be controlled by the surface stabilities of TiB2. To deeply understand the grain growth mechanism, the anisotropic stability and bonding features of TiB2 surfaces, including $\left( {11\bar 20} \right)$ , two types of (0001), and three types of $\left( {10\bar 10} \right)$ , are investigated by first-principles calculations. By employing the two-region modeling method, surface energies are calculated and the $\left( {11\bar 20} \right)$ surface is found to be more stable than (0001) and $\left( {10\bar 10} \right)$ surfaces. Hexagonal plate-like grain morphology is predicted. The different bonding conditions of surface Ti and B atoms contribute to the difference of surface structure relaxation between surfaces with Ti- and B-termination, which lead the B-terminated ones to be more stable. It is also found that the surface energies of TiB2 are much higher than those of ZrB2 with a similar structure, which may be responsible for the easy coarsening of TiB2.

Keywords

titanium diboridefirst principles calculationsurface stabilitybonding nature
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 14 , 28 July 2017 , pp. 2755 - 2763
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Sung-Yoon Chung

References

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