A Less Arbitrary Determination of Coordination Numbers in Disordered Systems

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Abstract
The radial distribution functions, 4πr2gij(r), of molten alkali halides, obtained by Monte Carlo simulations, have been deconvoluted into contributions from the first, second, third, etc. neighbours. These individual distribution functions indicate that in alkali halide melts the first coordination sphere of the ions contains an integral or half integral number of unlike charged ions. The shapes of the individual distribution functions show characteristic changes from first coordination shell neighbours to second shell ones and this can be utilised to make the selection of the boundary of the coordination sphere less arbitrary. Such a deconvolution reveals more of the structure in the case of the like charged ion distributions as well.

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