title: Mechanism for direct graphite-to-diamond phase transition.
abstract: Using classical molecular dynamics with a more reliable reactive LCBOPII potential, we have performed a detailed study on the direct graphite-to-diamond phase transition. Our results reveal a new so-called "wave-like buckling and slipping" mechanism, which controls the transformation from hexagonal graphite to cubic diamond. Based on this mechanism, we have explained how polycrystalline cubic diamond is converted from hexagonal graphite, and demonstrated that the initial interlayer distance of compressed hexagonal graphite play a key role to determine the grain size of cubic diamond. These results can broaden our understanding of the high pressure graphite-to-diamond phase transition.
authors.affiliation: 1] School of Mechanical Engineering, Hebei University of Technology, Tianjin 300132, China [2] Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300132, China.
authors.forename: Hongxian
authors.initials: H
authors.lastname: Xie
authors.affiliation: Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300132, China.
authors.forename: Fuxing
authors.initials: F
authors.lastname: Yin
authors.affiliation: Central Iron and Steel Research Institute, Beijing 100081, China.
authors.forename: Tao
authors.initials: T
authors.lastname: Yu
authors.affiliation: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science, Beijing 100190, China.
authors.forename: Jian-Tao
authors.initials: JT
authors.lastname: Wang
authors.affiliation: Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300132, China.
authors.forename: Chunyong
authors.initials: C
authors.lastname: Liang
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