Journal
SCIENTIFIC REPORTS
Volume 4, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/srep05930
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Funding
- National Basic Research Program of China [2011CB606402]
- National Natural Science Foundation of China [11274356]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB07000000]
- Youth Foundation of Hebei Educational Committee [QN2014094]
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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.
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