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Analytic bond-order potentials for multicomponent systems
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DOI：10.1016/j.msea.2003.09.001.png)
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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 sigma and pi bond orders within chemically heterogeneous situations. The close link between the different bond-order potential parameters and different physical properties is illustrated for the particular choice of Goodwin-Skinner-Pettifor (GSP) radial dependences for the repulsive pair potential and two-centre bond integrals. (C) 2003 Elsevier B.V. All rights reserved.
Keyword:
classical interatomic bond-order potential
multicomponent
tight-binding
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