Publication
Title
Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data
Author
Abstract
Our study compares short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data. Nb0.84CoSb was chosen as a reference material. The correlations between neighbouring vacancies and the displacements of Sb and Co atoms were refined from the diffuse scattering using a Monte Carlo refinement in DISCUS. The difference between the Sb and Co displacements refined from the diffuse scattering and the Sb and Co displacements refined from the Bragg reflections in single-crystal X-ray diffraction data is 0.012 (7) angstrom for the refinement on diffuse scattering in single-crystal X-ray diffraction data and 0.03 (2) angstrom for the refinement on the diffuse scattering in single-crystal electron diffraction data. As electron diffraction requires much smaller crystals than X-ray diffraction, this opens up the possibility of refining short-range order parameters in many technologically relevant materials for which no crystals large enough for single-crystal X-ray diffraction are available.
Language
English
Source (journal)
IUCrJ
Publication
2024
ISSN
2052-2525
DOI
10.1107/S2052252523010254
Volume/pages
11 :1 (2024) , p. 82-91
ISI
001168018300012
Pubmed ID
38096038
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Project info
Quantification of 3D correlated disorder in materials from electron diffraction diffuse scattering with application to lithium battery materials.
Improving the performance of rock salt type cathodes for Li-ion batteries through control of the transition metal cation migration using redox reactions of the oxygen sublattice and Li-conductive coatings.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 02.05.2024
Last edited 09.05.2024
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