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Whole powder pattern modelling: microstructure determination from powder diffraction data

The whole powder pattern modelling (WPPM) approach to obtain microstructure information from powder diffraction data is presented. The method relies on the generation of the peak profiles from physical models for the microstructure and leverages on the directional information that can be gathered by analysing simultaneously all available reflections in the pattern. The parameters of the model are then directly refined against the experimental raw data. Quantitative information about the shape and size distribution of the domains, as well as the type and amount of defects, can be obtained from any diffraction pattern without any pre- or post-processing and with no knowledge or use of the positions of all atoms in the specimen.