Superhard BC$_2$N: an Orthogonal Crystal Obtained by Transversely Compressing (3,0)-CNTs and (3,0)-BNNTs
Yu-Jie Hu, Sheng-Liang Xu, Hao Wang, Heng Liu, Xue-Chun Xu, Ying-Xiang Cai**
Department of Physics, NanChang University, Nanchang 330031
Abstract ：By means of density functional theory calculations, an orthogonal boron-carbon-nitrogen compound called (3,0)-BC$_2$N is predicted, which can be obtained by transversely compressing (3,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). Its structural stability, elastic properties, mechanical properties and electronic structure are systematically investigated. The results show that (3,0)-BC$_2$N is a superhard material with a direct bandgap. However, its similar structures, (3,0)-C and (3,0)-BN are indirect semiconductors. Strikingly, (3,0)-C is harder than diamond. We also simulate the x-ray diffraction of (3,0)-BC$_2$N to support future experimental investigations. In addition, our study shows that the transition from (3,0) CNTS and BNNTs to (3,0)-BC$_2$N is irreversible.
收稿日期: 2016-06-08
出版日期: 2016-10-27
:
61.50.Ah
(Theory of crystal structure, crystal symmetry; calculations and modeling)
81.05.Zx
(New materials: theory, design, and fabrication)
62.20.-x
(Mechanical properties of solids)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2016, 33(10): 106102-106102.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/33/10/106102
或
https://cpl.iphy.ac.cn/CN/Y2016/V33/I10/106102
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2016, Vol. 33 
