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Calculated patterns play an essential role in X-ray powder diffraction analysis. This paper gives examples of their use in qualitative analysis for evaluating and supplementing reference patterns in the ICDD Powder Diffraction File (PDF), in quantitative analysis for calculating Reference Intensity Ratios (RIRs), in ceil parameter refinements for indexing of low-symmetry/large unit cell diffractograms, in powder pattern determination for validating intensities and recognizing preferred orientation, in new materials synthesis for verification of structure type and phase purity, and for modeling the effects of solid solution substitution.
Procedures and tools for evaluation of reference x-ray powder patterns in the JCPDSICDD Powder Diffraction File are illustrated by a review of air-stable binary oxides. The reference patterns are evaluated using an available microcomputer version of the NBS*A1DS83 editorial program and PDF patterns retrieved directly from the CD-ROM in the program's input format. The patterns are compared to calculated and experimental diffractograms. The majority of the oxide patterns have been found to be in good agreement with the calculated and observed diffractograms, but are often missing some weak reflections routinely observed with a modern diffractometer. These weak reflections are added to the PDF pattern. For the remainder of the phases, patterns are redetermined.
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