Analytic bond-order potentials for multicomponent systems

@inproceedings{Pettifor2004AnalyticBP,
  title={Analytic bond-order potentials for multicomponent systems},
  author={D. G. Pettifor and Michael W. Finnis and Duc Nguyen-Manh and Dewey Andrew Murdick and Xiao Wang Zhou and Haydn N. G. Wadley},
  year={2004}
}
Classical interatomic bond-order potentials (BOPs) have previously been obtained by coarse-graining the quantum-mechanical electronic structure within the chemically intuitive reduced tight-binding (TB) framework. This paper generalizes the reduced tight-binding approximation to the case of multicomponent sp-valent systems, thereby allowing a rigorous derivation of expressions for the and bond orders within chemically heterogeneous situations. The close link between the different bond-order… CONTINUE READING
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