Journal of Synchrotron Radiation

Volume 21, Part 1 (January 2014)


research papers



J. Synchrotron Rad. (2014). 21, 119-126    [ doi:10.1107/S1600577513028269 ]

Model-independent structure factors from powder X-ray diffraction: a novel approach

T. Straasø, A.-C. Dippel, J. Becker and J. Als-Nielsen

Abstract: Under the experimental condition that all Bragg peaks in a powder X-ray diffraction (PXRD) pattern have the same shape, one can readily obtain the Bragg intensities without fitting any parameters. This condition is fulfilled at the P02.1 beamline at PETRA III using the seventh harmonic from a 23 mm-period undulator (60 keV) at a distance of 65 m. For grain sizes of the order of 1 µm, the Bragg peak shape in the PXRD is entirely determined by the diameter of the capillary containing the powder sample and the pixel size of the image plate detector, and consequently it is independent of the scattering angle. As an example, a diamond powder has been chosen and structure factors derived which are in accordance with those calculated from density functional theory methods of the WIEN2k package to within an accuracy that allows a detailed electron density analysis.

Keywords: powder diffraction; normal equations; charge density.


txtdisplay filedownload file

Text file (744.8 kbytes)
[ doi:10.1107/S1600577513028269/gb5017sup1.txt ]
XRPD data of diamond


txtdisplay filedownload file

Text file (709.6 kbytes)
[ doi:10.1107/S1600577513028269/gb5017sup2.txt ]
XRPD data of diamond with background subtracted


txtdisplay filedownload file

Text file (3.5 kbytes)
[ doi:10.1107/S1600577513028269/gb5017sup3.txt ]
Dynamic structure factors of diamond


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster