Polarizable potentials for metals: The density readjusting embedded atom method (DR-EAM)

@article{Bhattarai2019PolarizablePF,
  title={Polarizable potentials for metals: The density readjusting embedded atom method (DR-EAM)},
  author={H. Bhattarai and K. E. Newman and J. Gezelter},
  journal={Physical Review B},
  year={2019},
  volume={99}
}
  • H. Bhattarai, K. E. Newman, J. Gezelter
  • Published 2019
  • Materials Science, Physics
  • Physical Review B
  • In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which allows for electronic polarization of the metal by treating the valence density around each atom as a fluctuating dynamical quantity. The densities are represented by a set of additional fluctuating variables (and their conjugate momenta) which are propagated… CONTINUE READING
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    References

    SHOWING 1-10 OF 81 REFERENCES
    Model of metallic cohesion: The embedded-atom method.
    • Daw
    • Physics, Medicine
    • Physical review. B, Condensed matter
    • 1989
    • 220
    Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.
    • 133
    Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments.
    • 183