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Application of the Rietveld Method for Structure Refinement with Powder Diffraction Data

Published online by Cambridge University Press:  06 March 2019

R.A. Young  and
D.B. Wiles
R.A. Young
Affiliation:
School of physics and Engineering Experiment Station, Georgia Institute of Technology, Atlanta, Georgia 30332
D.B. Wiles
Affiliation:
School of physics and Engineering Experiment Station, Georgia Institute of Technology, Atlanta, Georgia 30332
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The object of the Rietveld method is to produce refined values of crystal structural parameters from powder diffraction data. Many materials of great interest can not be made available for study in single crystal form. This may be because it is not possible to prepare a single-crystal form at all (e.g., human tooth enamel) or because the single-crystal form differs from the polycrystalline form with the properties of interest (e.g., catalysts). Thus, our basic understanding of the atomic scale mechanisms is limited on the structural side by the information that can be deduced from powder diffraction patterns. (Only diffraction and EXAFS are direct probes of the spatial arrangements of atoms.) The Rietveld method has greatly extended the amount of structural detail that we can obtain routinely from powder diffraction patterns. In this method, structural parameters such as atom coordinate, thermal motion, and site occupancy parameters are adjusted in a least-squares refinement procedure until the best fit is obtained between entire calculated and observed powder diffraction patterns, as a whole.

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Research Article
Information
Advances in X-Ray Analysis , Volume 24: Twenty-Ninth Annual Conference on Applications of X-ray Analysis, August 4-8, 1980 , 1980 , pp. 1 - 23
Copyright
Copyright © International Centre for Diffraction Data 1980

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