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Calculated Patterns in X-Ray Powder Diffraction Analysis

Published online by Cambridge University Press:  06 March 2019

Gregory J. McCarthy ,
Kyli J. Martin ,
Jean M. Holzer ,
Dean G. Grier ,
Wayne M. Syvinski  and
Darred W. Nodland
Gregory J. McCarthy
Affiliation:
Departments of Chemistry and Geology North Dakota State University Fargo, North Dakota 58105 USA
Kyli J. Martin
Affiliation:
Departments of Chemistry and Geology North Dakota State University Fargo, North Dakota 58105 USA
Jean M. Holzer
Affiliation:
Departments of Chemistry and Geology North Dakota State University Fargo, North Dakota 58105 USA
Dean G. Grier
Affiliation:
Departments of Chemistry and Geology North Dakota State University Fargo, North Dakota 58105 USA
Wayne M. Syvinski
Affiliation:
Departments of Chemistry and Geology North Dakota State University Fargo, North Dakota 58105 USA
Darred W. Nodland
Affiliation:
Departments of Chemistry and Geology North Dakota State University Fargo, North Dakota 58105 USA
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Abstract

Calculated patterns play an essential role in X-ray powder diffraction analysis. This paper gives examples of their use in qualitative analysis for evaluating and supplementing reference patterns in the ICDD Powder Diffraction File (PDF), in quantitative analysis for calculating Reference Intensity Ratios (RIRs), in ceil parameter refinements for indexing of low-symmetry/large unit cell diffractograms, in powder pattern determination for validating intensities and recognizing preferred orientation, in new materials synthesis for verification of structure type and phase purity, and for modeling the effects of solid solution substitution.

Type
I. Whole Pattern Fitting, Rietveld Analysis and Calculated Diffraction Patterns
Information
Advances in X-Ray Analysis , Volume 35 , Issue A: First Pacific-International Congress on X-ray Analytical Methods (PICXAM). Fortieth Annual Conference on Applications of X-ray Analysis, August 7-16, 1991 , 1991 , pp. 17 - 23
Copyright
Copyright © International Centre for Diffraction Data 1991

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References

1. Smith, D.K., Nichols, M.C. and Holomany, M.A., Report SAND81-8226, Sandia Laboratories, Albuquerque, New Mexico, U.S.A. (1981). [VAX-VMS version available from D.K. Smith and G.G. Johnson, Jr., Materials Research Laboratory, The Pennsylvania State University, University Park, PA 16302 U.S.A.]Google Scholar
2. Materials Data Inc., Livermore, CA, U.S.A., MICRO-POWD, Ver, 2.2, by K.L, Smith and D.K. Smith, [Computer: IBM PC and compatibles.]Google Scholar
3. Wyckoff, R.W.G., Crystal Structures, Vol. 1-4, reprinted by R.E. Kreiger Publ Co, (1981-1986).Google Scholar
4. Viliars, P. and L.D, Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases, Vol. 1-3, Am. Soc. Metals, Metals Park, Ohio (1985).Google Scholar
5. McCarthy, G.J., Holzer, J.M., Syvinski, W.M., K.J, Martin and Garvey, R.G., in Adv. X-Ray Anal, Vol. 34, Plenum Publ. Co., New York, pp. 369–376 (1991).Google Scholar
6. Hubbard, C.R., Evans, E.H. and Smith, D.K., J. Appl Cryst., 9: 169–174 (1976); C.R. Hubbard and D.K. Smith, Adv. X-Ray Anal., Vol. 20, Plenum Publ. Co., New York, pp. 27-39 (1977).Google Scholar
7. Davis, B.L. and Smith, D.K., Powd. Diff, 3: 203-208 (1988); 4: 201-205 (1989).Google Scholar
8. McCarthy, G.J., Gehringer, R.C., Smith, D.K., Garvey, R.G., Injaian, V.M., D,E. Pfoertsch and Kabel, R.L., in Adv. X-Ray Anal, Vol. 24, pp. 253-264 (1981) and Vol. 26, pp. 119–128 (1983), Plenum Publ. Co., New York.Google Scholar
9. Clineaud, LP. Snyder, R.L., in Adv. X-Ray Anal, Vol. 26, Plenum Publ. Co., New York, pp. 111–117 (1983).Google Scholar
10. Blanchard, F.N., in Adv. X-RayAnal, Vol. 29, Plenum Publ. Co., New York, pp. 225–233 (1983).Google Scholar
11. Calvert, L.D., Sirianni, A.F., Gainsford, G.J. and Hubbard, C.R., in Adv, X-Ray Anal, Vol. 26, Plenum Publ. Co., New York, pp. 105–110 (1983).Google Scholar
12. Hassett, D.J., McCarthy, G.J., Kumarathasan, P. and Pflughoeft, D.F.-Hassett, Mat. Ras. Bull., 25: 1347–1354 (1990).Google Scholar
13. King, G., Goo, E., Yamamoto, T. and Okazaki, K.. J. Am. Ceram. Soc. 71: 454–460 (1988).Google Scholar