Diamond-like BC3 as a superhard conductor identified by ideal strength calculations

We present first-principles calculations on the ideal strength of a diamond-like (d-) BC3 phase under tensile and shear deformation. The results show that d-BC3 is comparable in strength to cubic BN, the second (only to diamond) hardest material known. Moreover, the calculated electronic density of...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2007-08, Vol.19 (34), p.346223-346223 (7)
Main Authors: Yang, Jun, Sun, Hong, He, Julong, Tian, Yongjun, Chen, Changfeng
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Deformation and plasticity (including yield, ductility, and superplasticity)
Electron states
Exact sciences and technology
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Methods of electronic structure calculations
Physics
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Summary:We present first-principles calculations on the ideal strength of a diamond-like (d-) BC3 phase under tensile and shear deformation. The results show that d-BC3 is comparable in strength to cubic BN, the second (only to diamond) hardest material known. Moreover, the calculated electronic density of states reveal that d-BC3 is metallic not only at equilibrium but also under large tensile and shear deformation, making it the hardest conductor studied to date. We identify a metastable graphitic BC3 precursor that has a low energy barrier to transform into d-BC3.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/19/34/346223