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Practical Determination of the Acceptable 2θ Error for Non-Ambiguous Identification of Pure Phases wtth Diffrac-at

Published online by Cambridge University Press:  06 March 2019

J. Nusinovici  and
D. Beitelmann
J. Nusinovici
Affiliation:
Socabim, 9 Bis villa du Bel-Air, 75012 Paris, France
D. Beitelmann
Affiliation:
Siemens AG, PO Box 21 12 62, 7500 Karlsruhe 21, Germany
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Abstract

Search/match of XRD patterns of pure phases can prove useful for verifying the internal consistency of search algorithms. An additional benefit is to check whether there are other materials giving similar powder patterns. If displacements and/or distortions are applied to the input patterns, such trials become a convenient way to estimate the program's tolerance to 2θ errors.

This study has been performed on a set of 70 diffraction patterns from pure phases prepared by the International Centre for Diffraction Data (ICDD) for another purpose. Three search runs were performed on the background corrected full patterns, each time with the default parameters, and on the complete database (59,990 potential candidates): the first run without applying an offset, secondly with +0.20° 2θ offset and thirdly with -0.20°.

The results show that a +/- 0.20° error is still acceptable for non-ambiguous identification of pure phases.

Type
VI. Whole Pattern Fitting, Phase Analysis by Diffraction Methods
Information
Advances in X-Ray Analysis , Volume 36: Forty-First Annual Conference on Applications of X-ray Analysis, August 3-7, 1992 , 1992 , pp. 327 - 332
Copyright
Copyright © International Centre for Diffraction Data 1992

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References

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