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BOP potential for carbon

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The analytical bond-order potential for carbon (journal cover).
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Simulated graphene growth with the BOP potential.

Work by Xiaowang Zhou, Don Ward, and Michael Foster at Sandia to develop and test a new bond-order potential (BOP) suitable for carbon in many of its forms (diamond, graphite, graphene, nanotubes). The potential is available in LAMMPS via the pair_style bop command.

Related publications

  • An Analytical Bond-Order Potential for Carbon, X. W. Zhou, D. K. Ward, and M. E. Foster, J. Comput. Chem. 36, 1719 (2015). doi:10.1002/jcc.23949