Ab initio study of the formation of transparent carbon under pressure

Article

关键词: X-RAY-DIFFRACTION;    PHASE-TRANSITION;    DIAMOND;    GRAPHITE;    ENERGY;    TRANSFORMATION;    PRINCIPLES;    CRYSTALS;    STRENGTH;   

DOI  :  10.1103/PhysRevB.82.134126

来源: SCIE

【 摘 要 】

A body-centered tetragonal carbon (bct-carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-carbon, and bct-carbon are simulated and the lowest activation barrier is found for the graphite-bct transition. Furthermore, bct-carbon has a higher shear strength than diamond due to its perpendicular graphenelike structure. Our results provide a possible explanation for the formation of a transparent carbon allotrope via the cold compression of graphite. We also verify that this allotrope is hard enough to crack diamond.

【 授权许可】

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