Co-refinement of diffraction anomalous fine-structure data

M. Newville*, J. O. Cross, B. Ravel, L. B. Sorensen, C. E. Bouldin, Y. Yacoby

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

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 χ(E) around each resonant 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-Krönig transform of an embedded atom absorption coefficient μ0(E) from FEFF. We discuss some of the subtleties of this approach to DAFS analysis.

Original languageEnglish
Pages (from-to)C2-759-C2-760
JournalJournal De Physique. IV : JP
Volume7
Issue number2 Part 2
DOIs
StatePublished - 1997

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