| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Novel Boron Nitride Polymorphs with Graphite-Diamond Hybrid Structure |
| Kun Luo1†, Baozhong Li1†, Lei Sun1, Yingju Wu1,2*, Yanfeng Ge1,2, Bing Liu1, Julong He1, Bo Xu1, Zhisheng Zhao1*, and Yongjun Tian1 |
1Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
2Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China
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| Cite this article: |
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Kun Luo, Baozhong Li, Lei Sun et al 2022 Chin. Phys. Lett. 39 036301 |
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Abstract Both boron nitride (BN) and carbon (C) have $sp$, $sp^{2}$ and $sp^{3}$ hybridization modes, thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five types of BN polymorph structures are proposed theoretically, inspired by the graphite-diamond hybrid structures discovered in a recent experiment. These BN polymorphs with graphite-diamond hybrid structures possess excellent mechanical properties with combined high hardness and high ductility, and also exhibit various electronic properties such as semi-conductivity, semi-metallicity, and even one- and two-dimensional conductivity, differing from known insulators hBN and cBN. The simulated diffraction patterns of these BN hybrid structures could account for the unsolved diffraction patterns of intermediate products composed of so-called “compressed hBN” and diamond-like BN, caused by phase transitions in previous experiments. Thus, this work provides a theoretical basis for the presence of these types of hybrid materials during phase transitions between graphite-like and diamond-like BN polymorphs.
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Received: 25 December 2021
Editors' Suggestion
Published: 01 March 2022
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| PACS: |
81.05.Zx
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(New materials: theory, design, and fabrication)
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63.20.dk
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(First-principles theory)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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91.60.Hg
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(Phase changes)
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81.05.U-
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(Carbon/carbon-based materials)
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