The role of absorption in 3D electron diffraction dynamical structure refinement
- 1Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0FS, United Kingdom
- 2OATML, Department of Computer Science, University of Oxford, Wolfson Building, Parks Road, Oxford, OX1 3QG, United Kingdom
Abstract
The role of absorption in 3D electron diffraction is established through analytical theory, simulation and dynamical refinement. A two-beam expression for the absorbed integrated intensity in centrosymmetric crystals is derived, showing that for t/ξg ≪ 1 reflections follow a uniform exponential decay set by the mean absorptive potential U0′. Many-beam simulations of both centrosymmetric and non-centrosymmetric crystals reveal additional reflection-specific anomalous absorption beyond the uniform attenuation set by U0′. Neglecting these effects in dynamical refinement of integrated intensities incurs an error that increases approximately linearly with thickness, with this error becoming more severe near zone axes. Dynamical refinements were performed on CsPbBr3, quartz and borane, with the inclusion of absorption yielding an improvement in Robs from 6.4 to 5.3% for CsPbBr3, and negligible improvements for quartz and borane. Anomalous absorption may therefore be ignored for routine refinement of integrated intensities except in high-Z materials at thicknesses approaching ξg.
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BibTeX
@article{colmey2026role,
title = {{The role of absorption in 3D electron diffraction dynamical structure refinement}},
author = {Benjamin Colmey and Tiarnan A.S. Doherty and Shreshth A. Malik and Paul A. Midgley},
journal = {Acta Crystallographica Section A: Foundations and Advances},
year = {2026},
month = sep,
doi = {10.1107/s2053273326009459},
url = {https://doi.org/10.1107/s2053273326009459},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - The role of absorption in 3D electron diffraction dynamical structure refinement
AU - Benjamin Colmey
AU - Tiarnan A.S. Doherty
AU - Shreshth A. Malik
AU - Paul A. Midgley
PY - 2026
DA - 2026/09/21
JO - Acta Crystallographica Section A: Foundations and Advances
DO - 10.1107/s2053273326009459
UR - https://doi.org/10.1107/s2053273326009459
AB - The role of absorption in 3D electron diffraction is established through analytical theory, simulation and dynamical refinement. A two-beam expression for the absorbed integrated intensity in centrosymmetric crystals is derived, showing that for t/ξg ≪ 1 reflections follow a uniform exponential decay set by the mean absorptive potential U0′. Many-beam simulations of both centrosymmetric and non-centrosymmetric crystals reveal additional reflection-specific anomalous absorption beyond the uniform attenuation set by U0′. Neglecting these effects in dynamical refinement of integrated intensities incurs an error that increases approximately linearly with thickness, with this error becoming more severe near zone axes. Dynamical refinements were performed on CsPbBr3, quartz and borane, with the inclusion of absorption yielding an improvement in Robs from 6.4 to 5.3% for CsPbBr3, and negligible improvements for quartz and borane. Anomalous absorption may therefore be ignored for routine refinement of integrated intensities except in high-Z materials at thicknesses approaching ξg.
SN - 2053-2733
ER -