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Data for Structure refinement from ‘digital’ large angle convergent beam electron diffraction patterns
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Hubert, A. J. M., Römer, Rudolf A. and Beanland, R. (2018) Data for Structure refinement from ‘digital’ large angle convergent beam electron diffraction patterns. [Dataset]
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Official URL: http://wrap.warwick.ac.uk/109737
Abstract
We use semi-automated data acquisition and processing to produce digital large angle CBED (D-LACBED) pat-terns. We demonstrate refinements of atomic coordinates and isotropic Debye–Waller factors for well-knownmaterials using simulations produced with a neutral, spherical independent atom model. Wefind that atomiccoordinate refinements in Al2O3have sub-pm precision and accuracy. Isotropic DWFs are accurate for Cu, asimple fcc metal, but do not agree with X-ray measurements of GaAs or Al2O3. This lack of agreement is probablycaused by bonding and change transfer between atoms. While it has long been appreciated that CBED is sensitiveto bonding, examination of D-LACBED data shows that some regions exhibit large changes in diffracted intensityfrom small changes in the periodic crystal potential. Models of bonding will be essential to fully interpret D-LACBED data.
| Item Type: | Dataset | |||||||||
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| Subjects: | Q Science > QC Physics | |||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
| Type of Data: | Additional images and plots | |||||||||
| Library of Congress Subject Headings (LCSH): | Electrons -- Diffraction, Transmission electron microscopy | |||||||||
| Publisher: | University of Warwick, Department of Physics | |||||||||
| Official Date: | 16 October 2018 | |||||||||
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| Status: | Not Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Media of Output (format): | .pdf .xlsx .jpg .dm3 | |||||||||
| Access rights to Published version: | Closed Access | |||||||||
| Copyright Holders: | University of Warwick | |||||||||
| Description: | Contains images referred to in the text as additional information. High resolution versions of the figures with some extras showing complete datasets and the data used to produce plots. The raw CBED stacks used to make the D-LACBED patterns. |
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| Date of first compliant deposit: | 22 October 2018 | |||||||||
| Date of first compliant Open Access: | 22 October 2018 | |||||||||
| RIOXX Funder/Project Grant: |
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