Abstract
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 softwareRMCProfile. The effectiveness of combined PDF/EXAFS RMC refinements was tested using perovskite Ca(Zr,Ti)O3solid 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 localB-cation coordination around Ca.
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