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- W2094465043 abstract "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 σ and π 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." @default.
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- W2094465043 date "2004-01-01" @default.
- W2094465043 modified "2023-10-16" @default.
- W2094465043 title "Analytic bond-order potentials for multicomponent systems" @default.
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- W2094465043 doi "https://doi.org/10.1016/j.msea.2003.09.001" @default.
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