First-principles calculations on two superhard BCN allotropes: P3¯m1-BCN and I41md-BCN
| Autor: | Hongchao Wang, Zhiping Li, Qing Li, Nianrui Qu, Yi-Ding Li, Huiyang Gou, Faming Gao |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Computer Science Condensed matter physics General Physics and Astronomy 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Computational Mathematics Mechanics of Materials General Materials Science Density functional theory 0210 nano-technology |
| Zdroj: | Computational Materials Science. 184:109869 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2020.109869 |
| Popis: | Two novel superhard boron-carbon-nitride allotropes of P 3 ¯ m1-BCN and I41md-BCN are proposed through structure searching within density functional theory (DFT) calculations. Obtained results reveal that P 3 ¯ m1-BCN and I41md-BCN are both mechanically stable and dynamically stable at ambient condition. The minimum peak stresses for the P 3 ¯ m1-BCN and I41md-BCN are 41.4 GPa in [0 0 1] direction and 48.6 GPa in (1 0 0)[0 0 1] direction, respectively. The calculated theoretical hardness of P 3 ¯ m1-BCN is 68.5 GPa, evidently greater than that of other BCN allotropes and c-BN, while I41md-BCN shows a weaker theoretical hardness of 61.8 GPa. The results imply that P 3 ¯ m1-BCN and I41md-BCN are potentially superhard materials. |
| Databáze: | OpenAIRE |
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