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Author:

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

Indexed by:

EI Scopus SCIE

Abstract:

Although HfB12 is a promising surperhard material because of the boron cuboctahedron cage, the Vickers hardness of HfB12 remains controversial. We apply first-principles calculations to investigate the influence of a transition metal on the structural stability, Vickers hardness and thermodynamic properties of HfB12. The Vickers hardness of HfB12 is 39.3 GPa. In particular, the Vickers hardness of TM-doped HfB12, which are novel superhard materials, is larger than 40 GPa. The Vickers hardness of Re-doped HfB12 is up to 47.6 GPa. The improvement of Vickers hardness is that the introduction of an alloying element improves the localized hybridization between B and Hf, and then enhances the bond strength of the B-B covalent bond and the Hf-B bond. In addition, these alloying elements enhance the melting-point and Debye temperature of the HfB12. Therefore, we believe that alloying is an effective method to improve the Vickers hardness and thermodynamic properties of HfB12 superhard material.

Keyword:

Author Community:

  • [ 1 ] [Pan, Yong]Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Sichuan, Peoples R China
  • [ 2 ] [Chen, Shuang]Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Sichuan, Peoples R China
  • [ 3 ] [Jia, Yanlin]Cent S Univ, Coll Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China
  • [ 4 ] [Jia, Yanlin]Beijing Univ Technol, Coll Mat Sci & Engn, 100 Ping Le Yuan, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Pan, Yong]Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Sichuan, Peoples R China;;[Jia, Yanlin]Cent S Univ, Coll Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China;;[Jia, Yanlin]Beijing Univ Technol, Coll Mat Sci & Engn, 100 Ping Le Yuan, Beijing 100124, Peoples R China

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Source :

RSC ADVANCES

Year: 2019

Issue: 58

Volume: 9

Page: 33625-33632

3 . 9 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:166

Cited Count:

WoS CC Cited Count: 15

SCOPUS Cited Count: 14

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 8

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