Ab initio study of the formation of transparent carbon under pressure

Details Ab initio study of the formation of transparent carbon under pressure Ab initio study of the formation of transparent carbon under pressure

2010-03-08

arxiv.org/abs/1003.1569v4

Phys. Rev. B 82, 134126 (2010)

Physics

Condensed Matter

Materials Science

htwang@nankai.edu.cn or xfzhou@nankai.edu.cn

Scientific paper

10.1103/PhysRevB.82.134126

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 higher shear strength than diamond due to its perpendicular graphene-like 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.

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