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

0585744 - FZÚ 2025 RIV GB eng J - Journal Article
Poppe, R. - Roth, N. - Neder, R.B. - Palatinus, Lukáš - Iversen, B. B. - Hadermann, J.
Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data.
IUCrJ. Roč. 11, Jan (2024), s. 82-91. ISSN 2052-2525. E-ISSN 2052-2525
Institutional support: RVO:68378271
Keywords : 3D electron diffraction * 3DED * single-crystal diffuse scattering * 3D difference pair distribution functions * 3D-ΔPDF
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.9, year: 2022
Method of publishing: Open access

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. 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.
Permanent Link: https://hdl.handle.net/11104/0353454