Issue 58, 2016, Issue in Progress

Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

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.

Graphical abstract: Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

Article information

Article type
Paper
Submitted
20 Apr 2016
Accepted
23 May 2016
First published
23 May 2016

RSC Adv., 2016,6, 52695-52699

Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

X. Feng, X. Zhang, H. Liu, X. Qu, S. A. T. Redfern, J. S. Tse and Q. Li, RSC Adv., 2016, 6, 52695 DOI: 10.1039/C6RA10177A

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