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Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations

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 d...

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Autores principales: Cleverley, Anton, Beanland, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9812222/
https://www.ncbi.nlm.nih.gov/pubmed/36598507
http://dx.doi.org/10.1107/S2052252522011290
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author Cleverley, Anton
Beanland, Richard
author_facet Cleverley, Anton
Beanland, Richard
author_sort Cleverley, Anton
collection PubMed
description 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. R (1) is reduced from 26% with the kinematic model to 6.8% using dynamical simulations.
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spelling pubmed-98122222023-01-09 Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations Cleverley, Anton Beanland, Richard IUCrJ Research Papers 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. R (1) is reduced from 26% with the kinematic model to 6.8% using dynamical simulations. International Union of Crystallography 2023-01-01 /pmc/articles/PMC9812222/ /pubmed/36598507 http://dx.doi.org/10.1107/S2052252522011290 Text en © Cleverley and Beanland 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Cleverley, Anton
Beanland, Richard
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
title Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
title_full Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
title_fullStr Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
title_full_unstemmed Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
title_short Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
title_sort modelling fine-sliced three dimensional electron diffraction data with dynamical bloch-wave simulations
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9812222/
https://www.ncbi.nlm.nih.gov/pubmed/36598507
http://dx.doi.org/10.1107/S2052252522011290
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