Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data

Poppe R, Roth N, Neder R, Palatinus L, Iversen BB, Hadermann J (2024)

Publication Type: Journal article

Publication year: 2024

Journal

IUCrJ International Union of Crystallography

Book Volume: 11

Pages Range: 82-91

Journal Issue: Pt 1

DOI: 10.1107/S2052252523010254

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) 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.

Authors with CRIS profile

Reinhard Neder Professur für Allgemeine Mineralogie/Kristallographie

Involved external institutions

University of Oxford GB United Kingdom (GB) Academy of Sciences of the Czech Republic (ASCR) / Akademie věd České republiky (AVČR) CZ Czech Republic (CZ) Aarhus University DK Denmark (DK) University of Antwerp / Universiteit Antwerpen BE Belgium (BE)

How to cite

APA:

Poppe, R., Roth, N., Neder, R., Palatinus, L., Iversen, B.B., & Hadermann, J. (2024). Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data. IUCrJ, 11(Pt 1), 82-91. https://dx.doi.org/10.1107/S2052252523010254

MLA:

Poppe, Romy, et al. "Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data." IUCrJ 11.Pt 1 (2024): 82-91.

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