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Acta Crystallographica Section A Foundations of Crystallography
Article . 2010 . Peer-reviewed
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Acta Crystallographica Section B Structural Science
Article . 2010 . Peer-reviewed
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Symmetry analysis of extinction rules in diffuse scattering experiments

Authors: R. L. Withers; M. I. Aroyo; J. M. Perez-Mato; D. Orobengoa;

Symmetry analysis of extinction rules in diffuse scattering experiments

Abstract

Structured diffuse-scattering intensities, whether of compositional or of pure displacive origin, static or dynamic, contain important information about the symmetry of the individual compositional and/or displacive modes responsible for the observed intensities. However, the interpretation of the experimental data is very often impeded by the lack of a symmetry-based approach to the analysis of the structured diffuse-scattering distributions. Recently, we have demonstrated the existence of systematic phonon selection rules for diffuse scattering that depend on the symmetries of the mode and the scattering vector, and not on the specific structure. Here, we show that such symmetry analysis can be successfully extended and also applied to structure-dependent diffuse scattering associated with `disordered' materials: the combination of theoretically determined, diffuse-scattering extinction conditions with the concept of non-characteristic orbits proves to be very useful in the interpretation of the observed diffuse-scattering extinctions. The utility of this approach is illustrated by the analysis of diffuse-scattering data from ThAsSe, FeOF and FeF2. The essential part of the associated calculations are performed by the computer programsNEUTRON(systematic phonon extinction rules in inelastic scattering) andNONCHAR(non-characteristic orbits of space groups) that are available on the Bilbao crystallographic server (http://www.cryst.ehu.es).

Country
Australia
Keywords

290, Scattering Diffuse scattering, Experimental data, Extinction, Diffuse scattering, Scattering intensity, Keywords: Computer program, Symmetry, Scattering distributions, Space Groups, Scattering data, Disordered materials, Disorder, Phonons, Program interpreters, Selection Rules, Symmetry analysis, Scattering vectors

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
4
Average
Average
Average
Green
bronze