TY - JOUR
T1 - Mechanism for direct conversion of graphite to diamond
AU - Wang, Jian Tao
AU - Chen, Changfeng
AU - Kawazoe, Yoshiyuki
PY - 2011/7/11
Y1 - 2011/7/11
N2 - The atomistic mechanism for direct conversion of graphite to diamond is a long-standing problem in condensed matter physics. Here, we establish by ab initio calculations bond reconstruction pathways from graphite to a basic series of diamond polytypes of 2H, 3C, 4H, and 12R. The conversion proceeds through two newly identified compressed-graphite phases of orthorhombic and monoclinic carbon with odd-membered (5 + 7) rings toward the diamond structures via a local-bond-rotation mechanism. The rhombohedral 12R phase represents a new crystal form of diamond with an alternating four-layered hexagonal (h) and cubic (c) close-packed structure in (hcch)3 stacking. These results resolve the fundamental questions about the graphite-to-diamond phase transformation at high pressure and high temperature.
AB - The atomistic mechanism for direct conversion of graphite to diamond is a long-standing problem in condensed matter physics. Here, we establish by ab initio calculations bond reconstruction pathways from graphite to a basic series of diamond polytypes of 2H, 3C, 4H, and 12R. The conversion proceeds through two newly identified compressed-graphite phases of orthorhombic and monoclinic carbon with odd-membered (5 + 7) rings toward the diamond structures via a local-bond-rotation mechanism. The rhombohedral 12R phase represents a new crystal form of diamond with an alternating four-layered hexagonal (h) and cubic (c) close-packed structure in (hcch)3 stacking. These results resolve the fundamental questions about the graphite-to-diamond phase transformation at high pressure and high temperature.
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U2 - 10.1103/PhysRevB.84.012102
DO - 10.1103/PhysRevB.84.012102
M3 - Article
AN - SCOPUS:79961237669
VL - 84
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 1
M1 - 012102
ER -