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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120013/ https://www.ncbi.nlm.nih.gov/pubmed/25088720 http://dx.doi.org/10.1038/srep05930 |
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author | Xie, Hongxian Yin, Fuxing Yu, Tao Wang, Jian-Tao Liang, Chunyong |
author_facet | Xie, Hongxian Yin, Fuxing Yu, Tao Wang, Jian-Tao Liang, Chunyong |
author_sort | Xie, Hongxian |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-4120013 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-41200132014-08-14 Mechanism for direct graphite-to-diamond phase transition Xie, Hongxian Yin, Fuxing Yu, Tao Wang, Jian-Tao Liang, Chunyong Sci Rep Article 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. Nature Publishing Group 2014-08-04 /pmc/articles/PMC4120013/ /pubmed/25088720 http://dx.doi.org/10.1038/srep05930 Text en Copyright © 2014, Macmillan Publishers Limited. All rights reserved http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder in order to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Xie, Hongxian Yin, Fuxing Yu, Tao Wang, Jian-Tao Liang, Chunyong Mechanism for direct graphite-to-diamond phase transition |
title | Mechanism for direct graphite-to-diamond phase transition |
title_full | Mechanism for direct graphite-to-diamond phase transition |
title_fullStr | Mechanism for direct graphite-to-diamond phase transition |
title_full_unstemmed | Mechanism for direct graphite-to-diamond phase transition |
title_short | Mechanism for direct graphite-to-diamond phase transition |
title_sort | mechanism for direct graphite-to-diamond phase transition |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120013/ https://www.ncbi.nlm.nih.gov/pubmed/25088720 http://dx.doi.org/10.1038/srep05930 |
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