The Rietveld Method in Geomaterials Characterisation
A special issue of Minerals (ISSN 2075-163X). This special issue belongs to the section "Crystallography and Physical Chemistry of Minerals & Nanominerals".
Deadline for manuscript submissions: closed (5 February 2021) | Viewed by 22776
Special Issue Editor
Interests: mineralogy; ore geology; crystal growth; crystal structure; powder diffraction; crystal morphology; sector zoning; twining; environmental mineralogy; geochemistry; databases
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Dear Colleagues,
Geomaterials are essential to our technological society. In order to understand the properties of these materials and to improve them, their atomic structure has to be known. An effective way to do this is by means of diffraction techniques using neutrons or X-rays from X-ray tubes and synchrotrons. The single crystal diffraction technique, using relatively large crystals of the material, provides a set of data from which the structure can be obtained. However, many materials of geological or technical interest cannot grow large crystals or are obtained in powdery form, so one has to resort to the powder diffraction technique using material in the form of very small crystallites. The drawback of the conventional powder diffraction approach is that the data grossly overlap, thereby preventing proper determination of the structure.
The "Rietveld Method" creates an effective separation of these overlapping data, thereby allowing for an accurate determination of the structure. It employs a least squares approach to refine a theoretical line profile (calculated from a known or postulated crystal structure) until it matches the measured profile. The method has been so successful that nowadays the structure of powdery materials is routinely being determined, nearly as accurately as the results obtained by single crystal diffraction techniques. Introduced in 1969 by the famous Dutch crystallographer Hugo Rietveld, today the method is the de facto standard for whole pattern (full profile) refinement of powder diffraction data. Thousands of scientific papers have been published using the Rietveld method, and over 4200 unique diffraction data entries have been published in the ICDD® Powder Diffraction File™ (PDF®) with the Rietveld quality mark. The success of the method can be gauged by the publication of more than a thousand scientific papers yearly (over 15000 so far) using it.
An even more widely used application of the method is in determining the components of polyphase mixtures. Today, the Rietveld method is not only being used for structure refinement but it is also a key analytical method for quantitative phase analysis using powder diffraction techniques. In the field of geology, the last opportunity is especially important, because geological matter is most often polyphase, and quantitative characterization of the bulk composition, even of coarse-grain materials, is best done by grinding into powders, providing statistically representative quantification.
Powered with the capabilities of the Rietveld method, the geological community today has the chance not only to better characterize geomaterials of current industrial interest but also to revisit quantitative characteristics of the geological matter and widen our knowledge about generic natural processes.
Prof. Dr. Thomas N. Kerestedjian
Guest Editor
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Keywords
- Rietveld method
- powder diffraction
- structural and crystallochemical characterization of minerals and industrial phases
- quantitative characterization of poly-mineral and poly-phase matter
- quantitative tailings, ore concentrate and wall-rock characterization
- petrological and lithological quantification
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