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Efficient embedded atom method interatomic potential for graphite and carbon nanostructures
Автор | Zalizniak, V. E. | |
Автор | Zolotov, O. A. | |
Дата внесения | 2018-02-07T07:27:52Z | |
Дата, когда ресурс стал доступен | 2018-02-07T07:27:52Z | |
Дата публикации | 2017-05 | |
Библиографическое описание | Zalizniak, V. E. Efficient embedded atom method interatomic potential for graphite and carbon nanostructures [Текст] / V. E. Zalizniak, O. A. Zolotov // Molecular Simulation. — 2017. — С. 1-5 | |
ISSN | 08927022 | |
URI (для ссылок/цитирований) | http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1324957 | |
URI (для ссылок/цитирований) | https://elib.sfu-kras.ru/handle/2311/69759 | |
Описание | Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала. | |
Аннотация | A new interatomic potential for graphite and graphene based on embedded atom method is proposed in this paper. Potential parameters were determined by fitting to the equilibrium lattice constants, the binding energy, the vacancy formation energy and elastic constants. The agreement between the calculated properties of graphite and experimental data is very good. In addition, the proposed potential quite accurately reproduces the surface energy of graphite and the binding energies of carbon atom in fullerene C60 and in SWNTs. The proposed potential is computationally more efficient than the existing widely used carbon potentials. It is intended for use in large-scale molecular dynamics simulations of carbon structures. | |
Тема | Interatomic potential | |
Тема | embedded atom method | |
Тема | graphite | |
Тема | graphene | |
Тема | carbon nanotube | |
Название | Efficient embedded atom method interatomic potential for graphite and carbon nanostructures | |
Тип | Journal Article | |
Тип | Journal Article Postprint | |
Страницы | 1-5 | |
ГРНТИ | 29.19.22 | |
Дата обновления | 2018-02-07T07:27:52Z | |
DOI | 10.1080/08927022.2017.1324957 | |
Институт | Институт математики и фундаментальной информатики | |
Подразделение | Базовая кафедра математического моделирования и процессов управления | |
Журнал | Molecular Simulation | |
Квартиль журнала в Scopus | Q2 | |
Квартиль журнала в Web of Science | Q4 |