Co-Refinement of Diffraction Anomalous Fine-Structure Data

M. Newville, J. O. Cross, B. Ravel, L. B. Sorensen, C. E. Bouldin, Y. Yacoby
1997 Journal de Physique IV : Proceedings  
Diffraction Anomalous Fine-Structure (DAFS) combines the sensitivity to long-range-order of diffraction with the short-range-order sensitivity of XAFS. This makes it possible to use a set of DAFS measured intensities to simultaneously refine both long-and short-range structural parameters, while maintaining some constraints between them. This method combines a calculation of the structure factor based on the unit cell of the crystal with a calculation of the fine-structure x(E) around each
more » ... ant site. Tabulated values of the scattering amplitude are used away from the resonant energies, while the near-edge anomalous scattering amplitude is calculated for the resonant sites using a differential Kramers-Kronig transform of an embedded atom absorption coefficient po(E) from FEW. We discuss some of the subtleties of this approach to DAFS analysis.
doi:10.1051/jp4:1997228 fatcat:hbswtztjifb7zihfp2ptkvy64a