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】
Free