Open AccessPath degeneracy and EXAFS analysis of disordered materials
Author(s) -
Ravel Bruce
Publication year - 2014
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577514014982
Subject(s) - extended x ray absorption fine structure , degeneracy (biology) , scattering , atom (system on chip) , path (computing) , enhanced data rates for gsm evolution , physics , statistical physics , materials science , molecular physics , condensed matter physics , computational physics , chemical physics , quantum mechanics , computer science , absorption spectroscopy , bioinformatics , telecommunications , programming language , biology , embedded system
Analysis of EXAFS data measured on a material with a disordered local configuration environment around the absorbing atom can be challenging owing 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, CaZrTi 2 O 7 , which has three inequivalent Ti sites, is presented.