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Line profile analysis: pattern modelling versus profile fitting
Author(s) -
Leoni Matteo,
Scardi Paolo
Publication year - 2006
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/s0021889805032978
Subject(s) - nanocrystalline material , diffraction , transmission electron microscopy , powder diffraction , materials science , line (geometry) , sample (material) , domain (mathematical analysis) , volume (thermodynamics) , sample size determination , statistics , analytical chemistry (journal) , computational physics , mineralogy , statistical physics , crystallography , mathematics , optics , physics , thermodynamics , chemistry , geometry , nanotechnology , mathematical analysis , chromatography
Powder diffraction data collected on a nanocrystalline ceria sample within a round robin conducted by the IUCr Commission on Powder Diffraction were analysed by two alternative approaches: (i) whole‐powder‐pattern modelling based upon a fundamental microstructural parameters approach, and (ii) a traditional whole‐powder‐pattern fitting followed by Williamson–Hall and Warren–Averbach analysis. While the former gives results in close agreement with those of transmission electron microscopy, the latter tends to overestimate the domain size effect, providing size values about 20% smaller. The origin of the discrepancy can be traced back to a substantial inadequacy of profile fitting with Voigt profiles, which leads to systematic errors in the following line profile analysis by traditional methods. However, independently of the model, those systematic errors seem to have little effect on the volume‐weighted mean size.