| 题名 | Prediction of Superhard BN2 with High Energy Density* |
| 作者 | |
| 通讯作者 | Xu, Meiling; Hao, Jian |
| 发表日期 | 2021
|
| DOI | |
| 发表期刊 | |
| ISSN | 0256-307X
|
| EISSN | 1741-3540
|
| 卷号 | 38期号:1 |
| 摘要 | Considering that pressure-induced formation of short, strong covalent bonds in light-element compounds can produce superhard materials, we employ structure searching and first-principles calculations to predict a new class of boron nitrides with a stoichiometry of BN2, which are stable relative to alpha-B and alpha-N-2 at ambient pressure. At ambient pressure, the most stable phase has a layered structure (h-BN2) containing hexagonal BN layers between which there are intercalated N-2 molecules. At 25 GPa, a three-dimensional P4(2)/mmc structure with single N-N bonds becomes the most stable. Dynamical, thermal, and mechanical stability calculations reveal that this structure can be recovered under ambient conditions. Its calculated stress-strain relations demonstrate an intrinsic superhard nature with an estimated Vickers hardness of similar to 43 GPa. This structure has a potentially high energy density of similar to 4.19 kJ/g. |
| 相关链接 | [来源记录] |
| 收录类别 | |
| 语种 | 英语
|
| 学校署名 | 其他
|
| 资助项目 | National Natural Science Foundation of China[12074154,11904142,11722433]
; Science and Technology Project of Xuzhou[KC19010]
; Natural Science Research Projects of Colleges and Universities in Jiangsu Province[19KJB140001]
|
| WOS研究方向 | Physics
|
| WOS类目 | Physics, Multidisciplinary
|
| WOS记录号 | WOS:000612627200001
|
| 出版者 | |
| EI入藏号 | 20220711664656
|
| EI主题词 | Calculations
; Chemical elements
; III-V semiconductors
; Mechanical stability
; Stress-strain curves
|
| EI分类号 | Semiconducting Materials:712.1
; Chemical Products Generally:804
; Mathematics:921
|
| ESI学科分类 | PHYSICS
|
| 来源库 | Web of Science
|
| 引用统计 |
被引频次[WOS]：7
|
| 成果类型 | 期刊论文 |
| 条目标识符 | http://sustech.caswiz.com/handle/2SGJ60CL/221074 |
| 专题 | 前沿与交叉科学研究院 |
| 作者单位 | 1.Jiangsu Normal Univ, Sch Phys & Elect Engn, Lab Quantum Funct Mat Design & Applicat, Xuzhou 221116, Jiangsu, Peoples R China 2.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China |
| 推荐引用方式 GB/T 7714 |
Zhang, Yiming,Lin, Shuyi,Zou, Min,et al. Prediction of Superhard BN2 with High Energy Density*[J]. CHINESE PHYSICS LETTERS,2021,38(1).
|
| APA |
Zhang, Yiming.,Lin, Shuyi.,Zou, Min.,Liu, Meixu.,Xu, Meiling.,...&Li, Yinwei.(2021).Prediction of Superhard BN2 with High Energy Density*.CHINESE PHYSICS LETTERS,38(1).
|
| MLA |
Zhang, Yiming,et al."Prediction of Superhard BN2 with High Energy Density*".CHINESE PHYSICS LETTERS 38.1(2021).
|
| 条目包含的文件 | 条目无相关文件。 | |||||
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