An analytical bond-order potential for carbon

Zhou, Xiaowang; Ward, Donald K.; Foster, Michael E.

doi:10.1002/jcc.23949

An analytical bond-order potential for carbon

Journal Article · Wed May 27 00:00:00 EDT 2015 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.23949· OSTI ID:1184462

Zhou, Xiaowang ^[1]; Ward, Donald K. ^[1]; Foster, Michael E. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, the potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. The potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. An unlimited number of structures not included in the potential parameterization are encountered, thus the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We also demonstrate that our potential reasonably captures the property trends of important carbon phases. As a result, stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1184462

Alternate ID(s):: OSTI ID: 1400715

Report Number(s):: SAND--2014-18328J; 537899

Journal Information:: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Vol. 36; ISSN 0192-8651

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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