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X‐ray Rietveld refinement using Debye–Scherrer geometry
Author(s) -
Thompson P.,
Wood I. G.
Publication year - 1983
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/s0021889883010845
Subject(s) - rietveld refinement , diffraction , debye , x ray , x ray crystallography , powder diffraction , crystallography , materials science , geometry , physics , optics , mathematics , chemistry , condensed matter physics
A procedure for Rietveld refinement from Debye–Scherrer X‐ray diffraction patterns is described, in which the effects of instrumental aberrations on the peak shapes and positions are calculated and incorporated into the refinement model. These aberrations, neglected in previous Rietveld refinement programs, can produce severe systematic errors in both the structural and non‐structural parameters derived. Results presented from four materials (SiO 2 , AlPO 4 , Al 2 O 3 , LiTaO 3 ) are in good agreement with single‐crystal values and are an improvement over those previously obtained by X‐ray powder diffraction.