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Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data.
Poppe, Romy; Roth, Nikolaj; Neder, Reinhard B; Palatinus, Lukas; Iversen, Bo Brummerstedt; Hadermann, Joke.
Afiliación
  • Poppe R; University of Antwerp, Department of Physics, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
  • Roth N; University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, United Kingdom.
  • Neder RB; Friedrich-Alexander-Universität Erlangen-Nürnberg, Kirstallographie und Strukturphysik, Staudtstraße 3, 91058 Erlangen, Germany.
  • Palatinus L; Czech Academy of Sciences, Department of Structure Analysis, Na Slovance 2, 182 21 Prague, Czechia.
  • Iversen BB; Aarhus University, Department of Chemistry and iNANO, Langelandsgade 140, 8000 Aarhus, Denmark.
  • Hadermann J; University of Antwerp, Department of Physics, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
IUCrJ ; 11(Pt 1): 82-91, 2024 Jan 01.
Article en En | MEDLINE | ID: mdl-38096038
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) Šfor the refinement on diffuse scattering in single-crystal X-ray diffraction data and 0.03 (2) Šfor 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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: IUCrJ Año: 2024 Tipo del documento: Article País de afiliación: Bélgica Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: IUCrJ Año: 2024 Tipo del documento: Article País de afiliación: Bélgica Pais de publicación: Reino Unido