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作者:

Pan, Yong (Pan, Yong.) | Jia, Yanlin (Jia, Yanlin.)

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EI Scopus SCIE

摘要:

We apply the first-principles approach to study the structural stability, Vickers hardness, and elastic modulus of ReB12 and RuB12. In particular, we further investigate the influence of high pressure on the structural stability and mechanical properties of ReB12 and RuB12. The calculated results show that ReB12 and RuB12 are thermodynamic stability under high pressure. Here, ReB12 is more thermodynamic stability than that of the RuB12. The calculated Vickers hardness of ReB12 and RuB12 is 16.25 and 16.55 GPa, respectively. It is found that the calculated elastic constants and elastic modulus of ReB12 and RuB12 increase with increasing pressure. In particular, the calculated elastic constants and elastic modulus of ReB12 are larger than that of the RuB12. The calculated electronic structure shows that the high hardness and elastic modulus of ReB12 and RuB12 are attributed to the 3D network B-B covalent bonds.

关键词:

first-principles calculations hardness mechanical properties superhard materials

作者机构:

  • [ 1 ] [Pan, Yong]Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu, Sichuan, Peoples R China
  • [ 2 ] [Jia, Yanlin]Cent S Univ, Coll Mat Sci & Engn, Changsha, Hunan, Peoples R China
  • [ 3 ] [Jia, Yanlin]Beijing Univ Technol, Coll Mat Sci & Engn, 100 Ping Le Yuan, Beijing 100124, Peoples R China

通讯作者信息:

  • [Jia, Yanlin]Beijing Univ Technol, Coll Mat Sci & Engn, 100 Ping Le Yuan, Beijing 100124, Peoples R China

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来源 :

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

ISSN: 0020-7608

年份: 2019

期: 6

卷: 120

2 . 2 0 0

JCR@2022

ESI学科: CHEMISTRY;

ESI高被引阀值:66

JCR分区:2

被引次数:

WoS核心集被引频次: 11

SCOPUS被引频次: 10

ESI高被引论文在榜: 0 展开所有

万方被引频次:

中文被引频次:

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