Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure

doi:10.1088/1674-1056/26/10/106202

中国物理B ›› 2017, Vol. 26 ›› Issue (10): 106202-106202.doi: 10.1088/1674-1056/26/10/106202

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB₂ structure

Jun Yang(杨俊), Fa-Ming Gao(高发明), Yong-Shan Liu(刘永山)

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

收稿日期:2017-04-25 修回日期:2017-06-26 出版日期:2017-10-05 发布日期:2017-10-05
通讯作者: Jun Yang E-mail:yjzcgaaa@163.com

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

Received:2017-04-25 Revised:2017-06-26 Online:2017-10-05 Published:2017-10-05
Contact: Jun Yang E-mail:yjzcgaaa@163.com

摘要/Abstract

摘要：

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.

关键词: hardness, metallicity, multibond, effective free electrons

Abstract:

Key words: hardness, metallicity, multibond, effective free electrons

中图分类号: (Friction, tribology, and hardness)

62.20.Qp

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Be (Transition metals and alloys) 81.05.Zx (New materials: theory, design, and fabrication)

杨俊, 高发明, 刘永山. Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB₂ structure[J]. 中国物理B, 2017, 26(10): 106202-106202.

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[J]. Chin. Phys. B, 2017, 26(10): 106202-106202.

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Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB₂ structure

Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB₂ structure

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