Multi-Phase Rietveld Structure Refinement

CrystalDiffract 7 includes a new Refine inspector which allows for smart "Rietveld" refinement of an observed diffraction pattern with reference to a starting structure. Diffraction patterns from mixtures of phases can also be refined, with the weight fraction of each component calculated.

Not content with existing refinement software, we developed our own Rietveld refinement engine, from scratch. This is highly optimized for maximum performance—and takes full advantage of modern, multi-core processors. Refinement itself is quick and easy and is controlled through the Refine Inspector’s Control tab. During the course of the refinement, the Chi-Squared error is shown in a floating Trajectory window. Results are presented (with errors) in the Results tab, with correlations between parameters shown graphically in a coloured Correlation Matrix window.

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