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Simultaneous structure refinement of neutron, synchrotron and X‐ray powder diffraction patterns
Author(s) -
Maichle J. K.,
Ihringer J.,
Prandl W.
Publication year - 1988
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889887008331
Subject(s) - synchrotron , neutron diffraction , neutron , powder diffraction , rietveld refinement , diffraction , data set , basis (linear algebra) , experimental data , materials science , synchrotron radiation , set (abstract data type) , x ray , crystallography , mathematics , physics , optics , chemistry , nuclear physics , computer science , geometry , statistics , programming language
A technique has been developed for the simultaneous analysis of several powder diffraction data on the basis of the Rietveld method. Counting rates from one specimen at a given temperature taken at neutron, synchrotron or X‐ray powder diffractometers are joined to one single data set with weights given by the counting statistics. The structure is refined from this data set with a parameter field containing one structural model and individual zero points, scale factors and FWHM parameters for each of the methods and data sets. A new definition of the residuals is given. The residuals and goodness‐of‐fit values are calculated for all as well as for the individual data sets.