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Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
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Cleverley, A. and Beanland, R. (2023) Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations. IUCrJ, 10 (1). pp. 118-130. doi:10.1107/S2052252522011290 ISSN 2052-2525.
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WRAP-modelling-fine-sliced-three-dimensional-electron-diffraction-data-dynamical-Bloch-wave-simulations-Beanland-2022.pdf - Accepted Version Embargoed item. Restricted access to Repository staff only - Requires a PDF viewer. Download (4072Kb) |
Official URL: https://doi.org/10.1107/S2052252522011290
Abstract
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micrometre size, as well as its better sensitivity to light elements. Currently, data are often processed with software written for X-ray diffraction, using the kinematic theory of diffraction to generate model intensities – despite the inherent differences in diffraction processes in ED. Here, dynamical Bloch-wave simulations are used to model continuous-rotation electron diffraction data, collected with a fine angular resolution (crystal orientations of ∼0.1°). This fine-sliced data allows a re-examination of the corrections applied to ED data. A new method is proposed for optimizing crystal orientation, and the angular range of the incident beam and the varying slew rate are taken into account. Observed integrated intensities are extracted and accurate comparisons are performed with simulations using rocking curves for a (110) lamella of silicon 185 nm thick. R1 is reduced from 26% with the kinematic model to 6.8% using dynamical simulations.
Item Type: | Journal Article | ||||||
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Alternative Title: | |||||||
Subjects: | Q Science > QC Physics | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||
Library of Congress Subject Headings (LCSH): | Electrons -- Diffraction, Crystallography, Electron microscopy, Electron beams -- Simulation methods | ||||||
Journal or Publication Title: | IUCrJ | ||||||
Publisher: | International Union of Crystallography | ||||||
ISSN: | 2052-2525 | ||||||
Official Date: | January 2023 | ||||||
Dates: |
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Volume: | 10 | ||||||
Number: | 1 | ||||||
Page Range: | pp. 118-130 | ||||||
DOI: | 10.1107/S2052252522011290 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 22 November 2022 | ||||||
Date of first compliant Open Access: | 22 November 2022 | ||||||
Related URLs: | |||||||
Open Access Version: |
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