Efficient embedded atom method interatomic potential for graphite and carbon nanostructures : научное издание

Описание

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.

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Издание

Журнал: Molecular Simulation

Выпуск журнала: Т. 43, 17

Номера страниц: 1480-1484

ISSN журнала: 08927022

Издатель: Taylor & Francis

Авторы

  • Zalizniak V.E. (Institute of Mathematics and Computer Science,Siberian Federal University)
  • Zolotov O.A. (Institute of Mathematics and Computer Science,Siberian Federal University)

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