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Reflection splitting-induced microstrain broadening

Published online by Cambridge University Press:  19 July 2017

Andreas Leineweber
Andreas Leineweber*
Affiliation:
Institute of Materials Science, Gustav-Zeuner-Straße 5, TU Bergakademie Freiberg, 09599 Freiberg, Germany
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

Crystal structure determination on the basis of powder diffraction data frequently involves the question how the given diffraction data with some appreciably hkl-dependent line broadening should be interpreted. In many cases, such line broadening may either: (i) reasonably well be reconciled with a certain high-symmetry structure model or (ii) with a variant of the former with lower symmetry crystal family, which frequently will give a somewhat better fit in Rietveld refinement. In this work, it is shown mathematically that symmetry reduction induced reflection spitting masked by other line broadening contributions, thus leading to some reflection splitting-induced line broadening, shows a similar hkl dependence as typically adopted for anisotropic microstrain broadening with respect to the high-symmetry structure. This implies that Rietveld refinement on the basis of the low-symmetry model (including typically isotropic line broadening) and on the basis of the high-symmetry model with anisotropic microstrain broadening can both lead to similar qualities of the fit. Hence, the refinement results for both possibilities should be carefully considered in combination with possibly available additional information (e.g. results of first-principles calculations) to arrive at adequate conclusions concerning the true symmetry of the material under investigation.

Keywords

line broadening analysissymmetry reductionstrainmicrostrain
Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Supplement S1 , September 2017 , pp. S35 - S39
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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