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A New Computer Algorithm for Qualitative X-Ray Powder Diffraction Analysis

Published online by Cambridge University Press:  06 March 2019

T. C. Huang  and
W. Parrish
T. C. Huang
Affiliation:
IBM Research Laboratory San Jose, California 95193
W. Parrish
Affiliation:
IBM Research Laboratory San Jose, California 95193
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Abstract

An effective and practical computer algorithm has been developed for rapid and precise phase identification of polycrystalline materials by X-ray diffraction methods using the JCPDS database and/or user created standard files. The entire JCPDS file was reorganized for efficient search. Identifications are facilitated by a number of options: automatic correction of systematic errors using internal standard reflections, selectable window widths for file searching, elemental restrictions (chemical prescreening), handling preferred orientation, match without using intensities, match with 3 reflections, and others. A comprehensive algorithm for calculating a figure-of-merit (FOM) is used so that the “correct” phases can easily be identified with highest FOMs. This method has been tested extensively on a wide variety of analyses and is applicable to either a host or a minicomputer.

Type
VI. XRD Search/Match Procedures and Automation
Information
Advances in X-Ray Analysis , Volume 25: Thirtieth Annual Conference on Applications of X-ray Analysis, August 3-7, 1981 , 1981 , pp. 213 - 219
Copyright
Copyright © International Centre for Diffraction Data 1981

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References

1. Frevel, L. K., A Fast Search-Match Program for Powder Diffraction Analysis, J. Appl. Cryst. 9:199-204 (1976)Google Scholar
2. Nichols, M. C., “A Fortran II Program for the Identification of X-Ray Powder Diffraction Patterns,” UCRL-70078, Lawrence Livermore Laboratory, CA (1966).Google Scholar
3. Johnson, G. G., Jr., “User Guide: Data Base and Search Program,” JCPDS, Swarthmore, PA (1975).Google Scholar
4. Jenkins, R. and Hubbard, C. R., A Preliminary Report on the Design and Results of the Second Round Robin to Evaluate Search/Match Methods for Qualitative Powder Diffractometer, Adv. in X-ray Anal. 22:133-142 (1979).Google Scholar
5. Parrish, W., Ayers, G. L. and Huang, T. C., A Versatile Minicomputer X-Ray Search/Match System, Adv. in X-ray Anal. 25: (following paper) (1982).Google Scholar
6. Parrish, W., Ayers, G. L. and Huang, T. C., A Minicomputer and Methodology for X-ray Analysis, Adv. in X-Ray Anal. 23:313-316 (1980).Google Scholar
7. Parrish, W. and Huang, T. C., “Accuracy of the Profile Fitting Method for X-ray Polycrystalline Diffraction,” Proc. Symp. on Accuracy in Powder Diffraction, NBS Special Publ. 567, 95–110, Washington D.C. (1980).Google Scholar
8. Marquart, R. G., Katsnelson, I., Milne, G. W. A., Heller, S. R., Johnson, G. G. and Jenkins, R., A Search-Match System for X-ray Diffraction Data, J. Appl. Cryst. 12:629-634 (1979).Google Scholar