Analytic bond-order potentials for multicomponent systems

@article{Pettifor2004AnalyticBP,
  title={Analytic bond-order potentials for multicomponent systems},
  author={D. Pettifor and M. Finnis and D. Nguyen-Manh and D. Murdick and X. Zhou and H. Wadley},
  journal={Materials Science and Engineering A-structural Materials Properties Microstructure and Processing},
  year={2004},
  volume={365},
  pages={2-13}
}
  • D. Pettifor, M. Finnis, +3 authors H. Wadley
  • Published 2004
  • Materials Science
  • Materials Science and Engineering A-structural Materials Properties Microstructure and Processing
  • 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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