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
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.
收稿日期: 2018-10-21
出版日期: 2019-02-24
:
62.20.-x
(Mechanical properties of solids)
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2019, Vol. 36 
