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Persistent URL http://purl.org/net/epubs/work/36528
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Record Id 36528
Title Monte Carlo analysis of neutron diffuse scattering data
Abstract This paper presents a discussion of a technique developed for the analysis of neutron diffuse scattering data. The technique involves processing the data into reciprocal space sections and modelling the diffuse scattering in these sections. A Monte Carlo modelling approach is used in which the crystal energy is a function of interatomic distances between molecules and torsional rotations within molecules. The parameters of the model are the spring constants governing the interactions, as they determine the correlations which evolve when the model crystal structure is relaxed at finite temperature. When the model crystal has reached equilibrium its diffraction pattern is calculated and a w2 goodness-of-fit test between observed and calculated data slices is performed. This allows a least-squares refinement of the fit parameters and so automated refinement can proceed. The first application of this methodology to neutron, rather than X-ray, data is outlined. The sample studied was deuterated benzil, d-benzil, C14D10O2, for which data was collected using time-offlight Laue diffraction on SXD at ISIS.
Organisation CCLRC , ISIS , ISIS-SXD
Keywords Chemistry , Neutron scattering , Diffuse scattering , Automated refinement , ISIS 2006
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Language English (EN)
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Journal Article Physica B 386 (2006): 1352-1354. Is in proceedings of: International Conference on Neutron Scattering 2005 (ICNS2005), Sidney, Australia, November 2005. 10.1016/j.physb.2006.06.075 2006