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Simultaneous reverse Monte Carlo refinements of local structures in perovskite solid solutions using EXAFS and the total scattering pair‐distribution function
Author(s) -
Krayzman Victor,
Levin Igor,
Tucker Mathew G.
Publication year - 2008
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889808013277
Subject(s) - reverse monte carlo , extended x ray absorption fine structure , pair distribution function , monte carlo method , scattering , perovskite (structure) , absorption (acoustics) , neutron scattering , distribution function , distribution (mathematics) , computational physics , neutron diffraction , chemistry , materials science , crystallography , physics , crystal structure , optics , mathematics , thermodynamics , absorption spectroscopy , mathematical analysis , statistics , quantum mechanics
Reverse Monte Carlo (RMC) refinements using a combined real‐space fit of the neutron/X‐ray total scattering pair‐distribution function (PDF) and the extended X‐ray absorption fine structure (EXAFS) were developed and implemented as an extension to the public domain computer software RMCProfile . The effectiveness of combined PDF/EXAFS RMC refinements was tested using perovskite Ca(Zr,Ti)O 3 solid solutions. The analyses revealed that combining two types of data yields correct distributions of the Ti—O and Zr—O distances that could not be recovered using either of the techniques alone because of the substantial overlap between the Ti—O and Zr—O partial PDFs. The combined refinements enabled reasonably accurate reproduction of most of the local structure characteristics, including the dependence of Ca displacements on the local B ‐cation coordination around Ca.