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To correct for the unphysical behavior of the BKS model at short range, we use a potential of the form, (Formula presented) where (Formula presented) is the original BKS form, and r is the separation between atoms i and j, which may be either Si or O atoms. (Formula presented) while (Formula presented) (Formula presented) (Formula presented) and (Formula presented) (Formula presented) and (Formula presented) are chosen so that the original BKS potential is modified as little as possible at larger r, subject to the constraint that the new potential has no inflection at small r
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To correct for the unphysical behavior of the BKS model at short range, we use a potential of the form, (Formula presented) where (Formula presented) is the original BKS form, and r is the separation between atoms i and j, which may be either Si or O atoms. (Formula presented) while (Formula presented) (Formula presented) (Formula presented) and (Formula presented) (Formula presented) and (Formula presented) are chosen so that the original BKS potential is modified as little as possible at larger r, subject to the constraint that the new potential has no inflection at small r.
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The curve fitting, differentiations, and integrations required to build the functional model of the thermodynamic properties are carried out using the symbolic computation system Maple, version V.5, Waterloo Maple, Inc., Waterloo, Canada
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