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Path degeneracy and EXAFS analysis of disordered materials

Published

Author(s)

Bruce D. Ravel

Abstract

The analysis of EXAFS data measured on a material with a disordered local configuration environment around the absorbing atom can be challenging due to the proliferation of photoelectron scattering paths that must be considered in the analysis. In the case where the absorbing atom exists in multiple, inequivalent sites, the problem is compounded by having to consider each site separately. A method is proposed for automating the calculation of theory for inequivalent sites, then averaging the contributions from sufficiently similar scattering paths. With this approach, the complexity of implementing a successful fitting model on a highly disordered sample is reduced. As an example, an analysis of Ti K edge data on zirconolite, CaZrTi2O7, which has three inequivalent Ti sites, is presented.
Citation
Journal of Synchrotron Radiation
Volume
21
Issue
6

Keywords

EXAFS, real space multiple scattering, data analysis
Created October 24, 2014, Updated November 10, 2018