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Issue 58, 2016, Issue in Progress
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Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

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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.

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

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Publication details

The article was received on 20 Apr 2016, accepted on 23 May 2016 and first published on 23 May 2016


Article type: Paper
DOI: 10.1039/C6RA10177A
Citation: RSC Adv., 2016,6, 52695-52699
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    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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