Тип публикации: статья из журнала
Год издания: 2017
Идентификатор DOI: 10.1080/08927022.2017.1324957
Ключевые слова: carbon nanotube, Embedded atom method, graphene, graphite, Interatomic potential
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 Показать полностьюexperimental 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.
Журнал: Molecular Simulation
Выпуск журнала: Т. 43, № 17
Номера страниц: 1480-1484
ISSN журнала: 08927022
Издатель: Taylor & Francis