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Variable charge many-body interatomic potentials

  • Three decades of many-body potentials in materials research
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Abstract

Recent developments in reactive potentials for the simulation of complex bonding and complex chemistry are reviewed. In particular, the reactive force field and charged optimized many-body methods are two paradigms that enable atoms to autonomously determine their charge state and the nature of their local bonding environments. The capabilities of these methods are illustrated by examples involving ionic-covalent systems, a metal-covalent system, a high-k dielectric gate stack, and the interaction of water with an oxide. Prospects for future development and applications are also discussed.

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Acknowledgments

The development of COMB (T.-R.S., S.R.P., and S.B.S.) has been supported by the National Science Foundation under DMR-0426870 and DMR-1005779. The work of T.L. was supported as part of the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001058, and by NSF CHE-0809376. The work of M.J.N. was supported by the Consortium for Advanced Simulation of Light Water Reactors, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under US Department of Energy Contract No. DE-AC05–000R22725. The development of ReaxFF (A.C.T.v.D. and Y.K.S.) was originally funded by the British Royal Society and is currently funded by NSF Grants OCT 1047857 and CBET 1032979, NETL/RUA contract 662.884.001, the FIRST center (an EFRC/DoE funded center), AFOSR Grant FA9550–10–1-0563, DoE grant DE-FE0005867, and AFRL/SBIR contract FA8650–11-C-2185.

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Authors and Affiliations

  1. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, USA

    Yun Kyung Shin & Adri C. T. van Duin

  2. Sandia National Laboratories, Albuquerque, NM, USA

    Tzu-Ray Shan

  3. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, USA

    Tao Liang, Mark J. Noordhoek, Susan B. Sinnott & Simon R. Phillpot

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  1. Yun Kyung Shin
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Correspondence to Yun Kyung Shin.

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Shin, Y.K., Shan, TR., Liang, T. et al. Variable charge many-body interatomic potentials. MRS Bulletin 37, 504–512 (2012). https://doi.org/10.1557/mrs.2012.95

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