Methodological study demonstrates whole-profile refinement directly from neutron step-scanning powder data, indicating precise structural resolution without integrating overlapping peaks.
A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the powder diagram. Nuclear as well as magnetic structures can be refined, the latter only when their magnetic unit cell is equal to, or a multiple of, the nuclear cell. The least-squares refinement procedure allows, with a simple code, the introduction of linear or quadratic constraints between the parameters.
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H. M. Rietveld (1969) studied this question.
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