Journal of Applied Crystallography

Volume 35, Part 4 (August 2002)

research papers

J. Appl. Cryst. (2002). 35, 434-442 [ doi:10.1107/S0021889802006829 ]

X-ray diffraction, neutron scattering and EXAFS spectroscopy of monoclinic zirconia: analysis by Rietveld refinement and reverse Monte Carlo simulations

M. Winterer, R. Delaplane and R. McGreevy

Abstract: Extended X-ray absorption fine structure (EXAFS) and neutron scattering data from monoclinic zirconia are analysed independently and simultaneously by reverse Monte Carlo (RMC) modelling. X-ray and neutron powder diffraction data are analysed by Rietveld refinement. The results are compared with respect to the local structure around the zirconium cations. Monoclinic zirconia was chosen as a model system for the comparison of structural information obtained by EXAFS spectroscopy and scattering methods because it is crystalline but also has some local disorder. In the case of zirconia, analysis of EXAFS spectra by RMC modelling results in reliable and accurate information on the local structure, consistent with neutron scattering and diffraction experiments.

Keywords: extended X-ray absorption fine structure; reverse Monte Carlo modelling; Rietveld refinement; X-ray powder diffraction; neutron powder diffraction.