Feng, Xiaolei and Zhang, Xinyu and Liu, Hanyu and Qu, Xin and Redfern, Simon A. T. and Tse, John S. and Li, Quan (2016) Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11and Li2B2C10. RSC Advances, 6 (58). pp. 52695-52699. ISSN 2046-2069 DOI https://doi.org/10.1039/C6RA10177A
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Abstract
Insertion of Li atoms into a B-substituted carbon cage produces two superhard compounds with relatively low density: LiBC11 and Li2B2C10. For each structure, phonon frequencies across the whole Brillouin zone are positive, indicating dynamic stability. Electronic structure calculations indicate that they are semiconductors under ambient conditions. Estimates of the Vickers hardness, based on a semi-empirical model, highlight the incompressible nature of these two compounds. We then performed calculations on the ideal strengths of these two structures to confirm the hardness and investigate origins of the mechanical properties. Strikingly, both LiBC11 and Li2B2C10 can be classed as superhard materials, with hardness values of 49 GPa and 41 GPa, respectively. The current results shed light on the properties of new superhard carbon cage structures more generally.
Item Type: | Article |
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Uncontrolled Keywords: | 2016AREP; IA71; |
Subjects: | 03 - Mineral Sciences |
Divisions: | 03 - Mineral Sciences 08 - Green Open Access |
Journal or Publication Title: | RSC Advances |
Volume: | 6 |
Page Range: | pp. 52695-52699 |
Identification Number: | https://doi.org/10.1039/C6RA10177A |
Depositing User: | Sarah Humbert |
Date Deposited: | 19 Dec 2016 11:28 |
Last Modified: | 12 Sep 2019 09:38 |
URI: | http://eprints.esc.cam.ac.uk/id/eprint/3790 |
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