Hostname: page-component-586b7cd67f-gb8f7 Total loading time: 0 Render date: 2024-11-23T15:06:48.647Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Caussin, P., Nusinovici, J., Beard, D. W., Using digitized X-ray powder diffraction scans as input for a new PC-AT search/match program, in; Advances in X-ray Analysis, Vol. 31, (1988), 423–430.Google Scholar
2. Jenkins, R. and Schreiner, W. N., Considerations in the design of goniometers for use in X-ray powder diffractorneters, Powder Diffraction. 1: 305 (1986).Google Scholar
3. Jenkins, R., A round robin test to evaluate computer search/match for qualitative powder diffractometry, in; Advances in X-ray Analysis, Vol. 20, (1977), 125–437.Google Scholar