| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure |
| Jun Yang(杨俊)1,2, Fa-Ming Gao(高发明)3, Yong-Shan Liu(刘永山)4 |
1. Postdoctoral Research Station of Computer Science and Technology, School of Information Science and Engineering, Yanshan University, Qinhuangdao 066004, China;
2. Hebei University of Environmental Engineering, Qinhuangdao 066102, China;
3. Key Laboratory of Applied Chemistry, Department of Applied Chemistry, Yanshan University, Qinhuangdao 066004, China;
4. School of Information Science and Engineering, Yanshan University, Qinhuangdao 066004, China |
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Abstract The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB2 has the largest hardness of 21.8 GPa, followed by OsB2 (21.0 GPa) and ReB2 (19.7 GPa), indicating that they are good candidates as hard materials.
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Received: 25 April 2017
Revised: 26 June 2017
Accepted manuscript online:
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PACS:
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62.20.Qp
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(Friction, tribology, and hardness)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Be
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(Transition metals and alloys)
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81.05.Zx
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(New materials: theory, design, and fabrication)
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Corresponding Authors:
Jun Yang
E-mail: yjzcgaaa@163.com
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Cite this article:
Jun Yang(杨俊), Fa-Ming Gao(高发明), Yong-Shan Liu(刘永山) Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure 2017 Chin. Phys. B 26 106202
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