• DOI:10.1103/PhysRevB.99.094106
Corpus ID: 90261577

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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