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Parameterized absorptive electron scattering factors
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Thomas, Milo, Cleverley, Anton and Beanland, Richard (2024) Parameterized absorptive electron scattering factors. Acta Crystallographica Section A: Foundations and Advances, 80 (2). doi:10.1107/S2053273323010963 ISSN 2053-2733.
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WRAP-parameterised-absorptive-electron-scattering-factors-Beanland-2023.pdf - Accepted Version Embargoed item. Restricted access to Repository staff only - Requires a PDF viewer. Download (1825Kb) |
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Thomas_fprime.pdf - Submitted Version Embargoed item. Restricted access to Repository staff only - Requires a PDF viewer. Download (1644Kb) |
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relative error gold.png - Unspecified Version Embargoed item. Restricted access to Repository staff only Download (0b) |
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Other (Code for a parametrised fit of the calculated f')
fitting code.py - Unspecified Version Embargoed item. Restricted access to Repository staff only Download (0b) |
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Other (Python code to evaluate f' using the Bird & King method)
Bird and King calculation.py - Unspecified Version Embargoed item. Restricted access to Repository staff only Download (0b) |
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Other (Basic checks on calculations)
checker.py - Unspecified Version Embargoed item. Restricted access to Repository staff only Download (0b) |
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gallium fprime untruncated comparison.png - Unspecified Version Embargoed item. Restricted access to Repository staff only Download (0b) |
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Other (Produces heatmap plots of difference between calculation and fit)
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Other (Plot generator)
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Other (CC-BY license for python code)
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Other (Code to interpolate between fits)
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relative error carbon.png - Unspecified Version Embargoed item. Restricted access to Repository staff only Download (0b) |
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Official URL: https://doi.org/10.1107/S2053273323010963
Abstract
In electron diffraction, thermal atomic motion produces incoherent scattering over a relatively wide angular range, which appears as a diffuse background that is usually subtracted from measurements of Bragg spot intensities in structure solution methods. The transfer of electron flux from Bragg spots to diffuse scatter is modelled using complex scattering factors f + if′ in the Bloch wave methodology. In a two-beam Einstein model the imaginary `absorptive' scattering factor f′ can be obtained by the evaluation of an integral containing f over all possible scattering angles. While more sophisticated models of diffuse scatter are widely used in the electron microscopy community, it is argued in this paper that this simple model is appropriate for current structure solution and refinement methods. The two-beam model is a straightforward numerical calculation, but even this simplistic approach can become time consuming for simulations of materials with large numbers of atoms in the unit cell and/or many incident beam orientations. Here, a parameterized form of f′ is provided for 103 elements as neutral, spherical atoms that reduces calculation time considerably.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QC Physics | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||
Library of Congress Subject Headings (LCSH): | Electrons -- Diffraction, Electrons -- Scattering | ||||||||||
Journal or Publication Title: | Acta Crystallographica Section A: Foundations and Advances | ||||||||||
Publisher: | Wiley; IUCr | ||||||||||
ISSN: | 2053-2733 | ||||||||||
Official Date: | March 2024 | ||||||||||
Dates: |
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Volume: | 80 | ||||||||||
Number: | 2 | ||||||||||
DOI: | 10.1107/S2053273323010963 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||
Date of first compliant deposit: | 22 December 2023 | ||||||||||
Date of first compliant Open Access: | 26 January 2024 | ||||||||||
RIOXX Funder/Project Grant: |
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