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• W2054160727 startingPage "045601" @default.
• W2054160727 abstract "A general scheme is proposed to construct systematically a family of superhard sp3 carbon phases of cold-compressed graphite by combining hexagonal to cubic diamond (named as X-Carbon). Based on calculations employing density functional theory (DFT), we find that our currently proposed X-carbon can occur by compressing disordered graphite, and the X-carbon is more stable in energy than the previously proposed M, Z, W, bct-C4, P allotropes. Thus, the X-carbon is predicted to be the transition of cold-compressed graphite. The results show that the simulated x-ray diffraction pattern, Vickers hardness and bulk modulus of X-Carbon match well with the experimental data (Mao et al Science 302, 425 (2003)). These new phases are transparent superhard materials with a large hardness and wide electronic band gaps comparable to cubic diamond." @default.
• W2054160727 created "2016-06-24" @default.
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• W2054160727 date "2015-03-19" @default.
• W2054160727 modified "2023-10-16" @default.
• W2054160727 title "<i>Ab initio</i> models for polycrystalline diamond constructed from cold-compressed disordered graphite" @default.
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• W2054160727 doi "https://doi.org/10.1088/2053-1591/2/4/045601" @default.
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