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New atomic scale simulation models for hydroxides and oxyhydroxides

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Abstract

This work has three aims. First to review the significance of hydroxide containing systems to materials science. Second to report two consistent and transferable sets of interatomic potentials that facilitate the atomic scale modelling of such systems. The first set of potentials is based on the assumption that ions adopt their full formal charge states, the second model assumes that partial charges are more realistic. The third aim is use the models to predict the structures of an extensive set of oxides, hydroxides, and oxyhydroxides. The predictions are compared with experimental results and previous computational studies. Both potential sets yield excellent agreement with the experimental data. A feature of the interatomic potential sets is the use of a screened Coulombic potential to describe the oxygen-hydrogen interaction at short distances rather than the more widely used Coulomb-subtracted Morse potential. The potential sets are discussed in the context of the new structures and processes that they can be employed to model.

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  1. Department of Materials, Imperial College, London, SW7 2BP, UK

    A. Chroneos, K. Desai, S. E. Redfern & R. W. Grimes

  2. Institute of Microelectronics, NCSR Demokritos, Aghia Paraskevi, 15310, Greece

    A. Chroneos

  3. Department of Physics and Geology, Northern Kentucky University, Highland Heights, KY, 41099, USA

    M. O. Zacate

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Chroneos, A., Desai, K., Redfern, S.E. et al. New atomic scale simulation models for hydroxides and oxyhydroxides. J Mater Sci 41, 675–687 (2006). https://doi.org/10.1007/s10853-006-6483-1

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