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Application of the Rietveld Method for Structure Refinement with Powder Diffraction Data

Published online by Cambridge University Press:  06 March 2019

R.A. Young  and
D.B. Wiles
R.A. Young
Affiliation:
School of physics and Engineering Experiment Station, Georgia Institute of Technology, Atlanta, Georgia 30332
D.B. Wiles
Affiliation:
School of physics and Engineering Experiment Station, Georgia Institute of Technology, Atlanta, Georgia 30332
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The object of the Rietveld method is to produce refined values of crystal structural parameters from powder diffraction data. Many materials of great interest can not be made available for study in single crystal form. This may be because it is not possible to prepare a single-crystal form at all (e.g., human tooth enamel) or because the single-crystal form differs from the polycrystalline form with the properties of interest (e.g., catalysts). Thus, our basic understanding of the atomic scale mechanisms is limited on the structural side by the information that can be deduced from powder diffraction patterns. (Only diffraction and EXAFS are direct probes of the spatial arrangements of atoms.) The Rietveld method has greatly extended the amount of structural detail that we can obtain routinely from powder diffraction patterns. In this method, structural parameters such as atom coordinate, thermal motion, and site occupancy parameters are adjusted in a least-squares refinement procedure until the best fit is obtained between entire calculated and observed powder diffraction patterns, as a whole.

Type
Research Article
Information
Advances in X-Ray Analysis , Volume 24: Twenty-Ninth Annual Conference on Applications of X-ray Analysis, August 4-8, 1980 , 1980 , pp. 1 - 23
Copyright
Copyright © International Centre for Diffraction Data 1980

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References

Barlocher, Ch., and Hepp, A., A New Pattern Fitting Structure Refinement program for X-ray Powder Data, Symposium on Accuracy in Powder Diffraction, National Bureau of Standards, Gathiersburg, MD, 165.Google Scholar
Cheetham, A.K., and Taylor, J.C. 1977, Profile Analysis of powder Neutron Diffraction Data: Its Scope, Limitations, and Applications in Solid State Chemistry J. Sol. S. Chem. 21:253.Google Scholar
Gavarri, J.R., Calvarin, G., and Weigel, D., 1975, Oxydes de Plomb. II. Etude Structurale a 5 K de la Phase Orthorhombique de l'Oxyde Pb3O4, J. Sol. S. Chem., 14:91.Google Scholar
Holcomb, D.W., and Young, R.A., 1980, Thermal Decomposition of Human Tooth Enamel, Calcif. Tiss. Int'l, 31:189.Google Scholar
Huang, T.C., and Parrish, W., 1975, Accurate and Rapid Reduction of Experimental X∼ray Data, Appl. Phys. Lett., 27:123.Google Scholar
Immirzi, A., 1978, Profile Fitting Refinements Using Generalized Coordinates, Acta Cryst., A34:S348.Google Scholar
immirzi, A., 1980, Constrained Powder Profile Refinement Based on Generalized Coordinates. Application to X-ray Data of Isotactic Polypropylene, Acta Cryst., (in press).Google Scholar
Kennicott, P.R., 1963, A. Modification of the Busing-Levy Least Squares program to Account for Overlapped Data, Rep. No. 63-RL (3321G), General Electric Research Laboratories, Schenectady, NY.Google Scholar
Khattak, C.P., and Cox, D.E., 1977, Profile Analysis of X-ray Powder Diffractometer Data: Structural Refinement of La0.75Sr0.25CrO3, J. Appl. Cryst., 10:404.Google Scholar
Mackie, P.E., and Young, R.A., 1975, Profile-Fitting-Structure-Refinement Applied with X-ray Powder Data, Acta Cryst., A31:Sl98.Google Scholar
Malmros, G. and Thomas, J.O., 1977, Least-squares Structure Refinement Based on Profile Analysis of powder Film Intensity Data Measured on an Automatic Microdensitometer, J. Appl. Cryst., 10:7.Google Scholar
Mortier, W.J., and Costenoble, M.L., 1973, The Separation of Overlapping Peaks in X-ray Powder Patterns with the Use of an Experimental Profile, J. Appl. Cryst., 6:488.Google Scholar
Mortier, W.J., 1980, Structures from Powder Data: Data Sampling, Psfinement and Accuracy, Symposium on Accuracy in Powder Diffraction, National Bureau of Standards, Gaithersburg, MD, 315.Google Scholar
Parrish, W., Huang, T.C., and Ayers, G.L., 1976, Profile Fitting: A Powerful Method of Computer x-ray Instrumentation and Analysis, Trans. Amer. Cryst. Assoc, 12:55.Google Scholar
Pham, C., Choisnet, J., and Raveau, B., 1975, Programme d'affinement par moindres carres des structures a partir des dcnnees des diagrammes X de poudre, Bull. Cl. Sci. Acad. R. Belg., 75:473.Google Scholar
Rietveld, H.M., 1967, Line Profiles of Neutron Powder-Diffraction Peaks for Structure Refinement, Acta Cryst., 22:151.Google Scholar
Rietveld, H.M., 1969, A Profile Refinement Method for Nuclear and Magnetic Structures, J. Appl. Cryst., 2:65.Google Scholar
Sudarsanan, K., and Young, R.A., 1969, Significant precision in Crystal Structural Details: Holly Springs Hydroxyapatite, Acta Cryst., B25:1534.Google Scholar
Sudarsanan, K., Mackie, P.E., and Young, R.A., 1972, Comparison of Synthetic and Mineral Fluorapatite, Ca5(PO4)3F, in Crystallographic Detail, Mat. P.es. Bull., 7:1331.Google Scholar
Taupin, D., 1973, Automatic Peak Determination in X-ray Powder Patterns, J. Appl. Cryst., 6:266.Google Scholar
Toraya, H., and Marumo, F., 1980, Application of Total Pattern-Fitting, to X-ray Powder Diffraction Data, Report of the Laboratory of Engineering Materials, Tokyo Institute of Technology, number 5, Nagatsuta, Yokohama, Japan, pp.55–64. Google Scholar
Werner, P.E., Salmone”, S., Malmros, G., and Thomas, J.O., 1979, Quantitative Analysis of Multicomponent powders by Full-Profile Refinement of Guinier-Hagg X-ray Film Data, J. Appl. Cryst., (in press).Google Scholar
Wiles, D.B., and Young, R.A., 1981, New Computer program for Rietvelfl Analysis of X-ray Powder Diffraction Patterns, J. Appl. Cryst., (in press).Google Scholar
Wilson, A.J.C., Sudarsanan, K., and Young, R.A., 1977, The Structures of Some Cadmium ‘Apatites’ Cd5(MO4)3X. II. The Distributions of the Halogen Atoms in Cd5(VO4)3I, Cd5 (PO4)3Br, Cd5(AsO4)3Br, Cd5(vO4)3Br and Cd5(PO4)3Cl, Acta Cryst., B33:3142.Google Scholar
Young, R.A., Mackie, P.E., and Von Dreele, R.B., 1977, Application of the Pattern-Fitting-Structure-Refinement Method to x-ray Powder Diffractometer Patterns, J. Appl. Cryst., 10:262.Google Scholar
Young, R.A., 1980, Structural Analysis from X-ray Powder Diffraction Patterns with the Rietvsld Method, Symposium on Accuracy in Powder Diffraction, National Bureau of Standards, Gaithersburg, MD, 567:143.Google Scholar
Young, R.A., and Mackie, P.E., 1980, Crystallography of Human Tooth Enamel: Initial Structure Refinement, Mat. Res. Bull., 15:17.Google Scholar