Tables for
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.9, p. 370

Section 3.9.11. Summary

I. C. Madsen,a* N. V. Y. Scarlett,a R. Kleebergb and K. Knorrc

aCSIRO Mineral Resources, Private Bag 10, Clayton South 3169, Victoria, Australia,bTU Bergakademie Freiberg, Institut für Mineralogie, Brennhausgasse 14, Freiberg, D-09596, Germany, and cBruker AXS GmbH, Oestliche Rheinbrückenstr. 49, 76187 Karlsruhe, Germany
Correspondence e-mail:

3.9.11. Summary

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The value in using diffraction-based methods for the determination of phase abundance arises from the fact that the observed data are derived directly from the crystal structure of each phase. Knowledge of phase abundance is valuable in many fields including (i) mineral exploration, where the type and amount of major minerals serve as indicators for valuable minor minerals, (ii) mineral extraction, where the performance of the process line is governed by the mineralogy, not the commonly used elemental compositions, (iii) in situ studies, where the mechanism and kinetics of phase evolution resulting from the application of an external variable can be examined and (iv) the optimization of production conditions for advanced materials.

The methodology of QPA is fraught with difficulties, many of which are experimental or derive from sample-related issues. Hence, it is necessary to verify diffraction-based phase abundances against independent methods. This should include calculation of the expected sample element composition (using the QPA and an assumed or measured composition of each phase) and comparing these values with the measured element composition. In those circumstances where this is not possible, the QPA values should be regarded only as semi-quantitative. While such values may be useful for deriving trends within a particular system, they cannot be regarded as an absolute measure.


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