Mechanism for direct graphite-to-diamond phase transition

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...

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Bibliographic Details
Published in:Scientific reports 2014-08, Vol.4 (1), p.5930-5930, Article 5930
Main Authors: Xie, Hongxian, Yin, Fuxing, Yu, Tao, Wang, Jian-Tao, Liang, Chunyong
Format: Article
Language:English
Subjects:
639/301
639/301/1034/1035
Graphite
High pressure
Humanities and Social Sciences
multidisciplinary
Phase transitions
Science
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Summary: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.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep05930