Based on the detailed analysis of chemical bonds, we present a Vickers hardness expression for the covalency-dominant crystals such as transition-metal carbides and nitrides. Hardness is dependent not only on bond length, bond density, and ionicity of bond [F. M. Gao et al., Phys. Rev. Lett. 91, 015502 (2003)] but also on the metallicity of bond and orbital form in the crystal structure of a compound, and all of these parameters can be determined by first-principles calculations. The calculated hardness using our expression has a good agreement with the experimental values for known monocarbides, mononitrides of transition metals, and cubic with structure. In addition, we have predicted the Vickers hardness of the recently predicted tetragonal and tetragonal , and the recently synthesized pyrite and marcasite . Our method offers one useful technique to search for superhard materials in transition-metal carbides and nitrides.
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15 July 2008
Research Article|
July 16 2008
Hardness of covalent compounds: Roles of metallic component and valence electrons
Xiaoju Guo;
Xiaoju Guo
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Lei Li;
Lei Li
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Zhongyuan Liu;
Zhongyuan Liu
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Dongli Yu;
Dongli Yu
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Julong He;
Julong He
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Riping Liu;
Riping Liu
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Bo Xu;
Bo Xu
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Yongjun Tian;
Yongjun Tian
a)
1State Key Laboratory of Metastable Materials Science and Technology,
Yanshan University
, Qinhuangdao 066004, People’s Republic of China
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Hui-Tian Wang
Hui-Tian Wang
2National Laboratory of Solid State Microstructures and Department of Physics,
Nanjing University
, Nanjing 210093, People’s Republic of China
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a)
Electronic mail: fhcl@ysu.edu.cn.
J. Appl. Phys. 104, 023503 (2008)
Article history
Received:
March 06 2008
Accepted:
May 10 2008
Citation
Xiaoju Guo, Lei Li, Zhongyuan Liu, Dongli Yu, Julong He, Riping Liu, Bo Xu, Yongjun Tian, Hui-Tian Wang; Hardness of covalent compounds: Roles of metallic component and valence electrons. J. Appl. Phys. 15 July 2008; 104 (2): 023503. https://doi.org/10.1063/1.2956594
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