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Efficient embedded atom method interatomic potential for graphite and carbon nanostructures.

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Title: Efficient embedded atom method interatomic potential for graphite and carbon nanostructures.
Authors: Zalizniak, V. E.1, Zolotov, O. A.1
Source: Molecular Simulation. Nov2017, Vol. 43 Issue 17, p1480-1484. 5p.
Subjects: Interatomic angles, Effect of radiation on graphite, Carbon nanotubes, Nanotubes, Nanostructured materials synthesis, Molecular dynamics, Stability (Mechanics)
Abstract: 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. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Simulation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 125461440
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: 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. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Simulation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1080/08927022.2017.1324957
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 1480
    Subjects:
      – SubjectFull: Interatomic angles
        Type: general
      – SubjectFull: Effect of radiation on graphite
        Type: general
      – SubjectFull: Carbon nanotubes
        Type: general
      – SubjectFull: Nanotubes
        Type: general
      – SubjectFull: Nanostructured materials synthesis
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Stability (Mechanics)
        Type: general
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      – TitleFull: Efficient embedded atom method interatomic potential for graphite and carbon nanostructures.
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              Text: Nov2017
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              Y: 2017
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