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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. (2019) Structure refinement from ‘digital’ large angle convergent beam electron diffraction patterns. Ultramicroscopy, 198 . pp. 1-9. doi:10.1016/j.ultramic.2018.12.007 ISSN 0304-3991.
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Official URL: http://dx.doi.org/10.1016/j.ultramic.2018.12.007
Abstract
We use semi-automated data acquisition and processing to produce digital large angle CBED (D-LACBED) patterns. We demonstrate refinements of atomic coordinates and isotropic Debye–Waller factors for well-known materials using simulations produced with a neutral, spherical independent atom model. We find that atomic coordinate refinements in Al2O3 have sub-pm precision and accuracy. Isotropic DWFs are accurate for Cu, a simple fcc metal, but do not agree with X-ray measurements of GaAs or Al2O3. This lack of agreement is probably caused by bonding and change transfer between atoms. While it has long been appreciated that CBED is sensitive to bonding, examination of D-LACBED data shows that some regions exhibit large changes in diffracted intensity from small changes in the periodic crystal potential. Models of bonding will be essential to fully interpret D-LACBED data.
| 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, Transmission electron microscopy | |||||||||
| Journal or Publication Title: | Ultramicroscopy | |||||||||
| Publisher: | Elsevier BV | |||||||||
| ISSN: | 0304-3991 | |||||||||
| Official Date: | 1 March 2019 | |||||||||
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| Volume: | 198 | |||||||||
| Page Range: | pp. 1-9 | |||||||||
| DOI: | 10.1016/j.ultramic.2018.12.007 | |||||||||
| Status: | Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||
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