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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

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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
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
Dates:
DateEvent
16 October 2018UNSPECIFIED
Status: Not Peer Reviewed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.

Date of first compliant deposit: 22 October 2018
Date of first compliant Open Access: 22 October 2018
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/M506679/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/M508184/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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