| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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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
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| Cite this article: |
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Yu-Jie Hu, Sheng-Liang Xu, Hao Wang et al 2016 Chin. Phys. Lett. 33 106102 |
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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.
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Received: 08 June 2016
Published: 27 October 2016
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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81.05.Zx
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(New materials: theory, design, and fabrication)
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62.20.-x
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(Mechanical properties of solids)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 11464028, and the Science Foundation of Department of Education of Jiangxi Province under Grant No GJJ150025. |
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