Chin. Phys. Lett.  2019, Vol. 36 Issue (3): 036201    DOI: 10.1088/0256-307X/36/3/036201
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
An Orthorhombic Phase of Superhard $o$-BC$_{4}$N
Nian-Rui Qu, Hong-chao Wang, Qing Li, Zhi-Ping Li**, Fa-Ming Gao**
Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004
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Abstract A potential superhard $o$-BC$_{4}$N with $Imm2$ space group is identified by ab initio evolutionary methodology using CALYPSO code. The structural, electronic and mechanical properties of $o$-BC$_{4}$N are investigated. The elastic calculations indicate that $o$-BC$_{4}$N is mechanically stable. The phonon dispersions imply that this phase is dynamically stable under ambient conditions. The structure of $o$-BC$_{4}$N is more energetically favorable than $g$-BC$_{4}$N above the pressure of 25.1 GPa. Here $o$-BC$_{4}$N is a semiconductor with an indirect band gap of about 3.95 eV, and the structure is highly incompressible with a bulk modulus of 396.3 GPa and shear modulus of 456.0 GPa. The mechanical failure mode of $o$-BC$_{4}$N is dominated by the shear type. The calculated peak stress of 58.5 GPa in the (100)[001] shear direction sets an upper bound for its ideal strength. The Vickers hardness of $o$-BC$_{4}$N reaches 78.7 GPa, which is greater than that of $t$-BC$_{4}$N and $bc$-BC$_{4}$N proposed recently, confirming that $o$-BC$_{4}$N is a potential superhard material.
Received: 21 October 2018      Published: 24 February 2019
PACS:  62.20.-x (Mechanical properties of solids)  
Fund: Supported by the National Natural Science Foundation of China under Grant Nos 21671168 and 21875205, the Hebei Natural Science Foundation under Grant No B2015203096, and the Qinhuangdao Science and Technology Support Program under Grant No 201703A014.
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Nian-Rui Qu, Hong-chao Wang, Qing Li et al  2019 Chin. Phys. Lett. 36 036201
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http://cpl.iphy.ac.cn/10.1088/0256-307X/36/3/036201       OR      http://cpl.iphy.ac.cn/Y2019/V36/I3/036201
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Nian-Rui Qu
Hong-chao Wang
Qing Li
Zhi-Ping Li
Fa-Ming Gao
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