The structure of ice Ih from analysis of single-crystal neutron diffuse scattering

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Abstract
It has long been known that the single-crystal diffuse scattering from ice Ih contains a great deal of information about the hydrogen disorder and the local structure. A reverse Monte Carlo technique has been used to model such data from D2O ice, and to explore the information which can be obtained about the structure of ice using it, most of which cannot be accessed using standard crystallographic techniques. As well as obtaining details of the average properties of the structure, the local disorder is obtained directly. While further developments are required for reverse Monte Carlo analysis of single-crystal diffuse scattering to produce highly accurate results, those presented here represent a leap forward in our analysis of the structure of ice from its diffuse scattering alone.

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