Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data
Status PubMed-not-MEDLINE Jazyk angličtina Země Anglie, Velká Británie Médium electronic
Typ dokumentu časopisecké články
Grantová podpora
G035619N
The research leading to these results has received funding from the Research Foundation Flanders (FWO Vlaanderen)
G040116N
The research leading to these results has received funding from the Research Foundation Flanders (FWO Vlaanderen)
PubMed
38096038
PubMed Central
PMC10833392
DOI
10.1107/s2052252523010254
PII: S2052252523010254
Knihovny.cz E-zdroje
- Klíčová slova
- 3D difference pair distribution functions, 3D electron diffraction, 3D-ΔPDF, 3DED, single-crystal diffuse scattering,
- Publikační typ
- časopisecké články MeSH
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) Å for the refinement on diffuse scattering in single-crystal X-ray diffraction data and 0.03 (2) Å 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.
Aarhus University Department of Chemistry and iNANO Langelandsgade 140 8000 Aarhus Denmark
Czech Academy of Sciences Department of Structure Analysis Na Slovance 2 182 21 Prague Czechia
University of Antwerp Department of Physics Groenenborgerlaan 171 B 2020 Antwerp Belgium
University of Oxford Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR United Kingdom
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