从单晶电子衍射数据的三维漫散射中精炼短程阶次参数。

IF 2.9 2区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY IUCrJ Pub Date : 2024-01-01 DOI:10.1107/S2052252523010254
Romy Poppe , Nikolaj Roth , Reinhard B. Neder , Lukas Palatinus , Bo Brummerstedt Iversen , Joke Hadermann , L. Meshi (Editor)
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引用次数: 0

摘要

我们的研究比较了从单晶 X 射线和单晶电子衍射数据的漫散射中提炼出的短程阶次参数。我们选择 Nb0.84CoSb 作为参考材料。相邻空位之间的相关性以及锑原子和钴原子的位移是通过 DISCUS 中的蒙特卡罗细化方法从漫射散射中精炼出来的。在单晶 X 射线衍射数据中,根据漫散射细化的 Sb 和 Co 位移与根据布拉格反射细化的 Sb 和 Co 位移之差为 0.012 (7) Å;在单晶电子衍射数据中,根据漫散射细化的 Sb 和 Co 位移与根据布拉格反射细化的 Sb 和 Co 位移之差为 0.03 (2) Å。由于电子衍射需要比 X 射线衍射小得多的晶体,这就为细化许多技术相关材料的短程阶次参数提供了可能,因为这些材料没有足够大的晶体来进行单晶 X 射线衍射。
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Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data

This study compares, for the first time, short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data.

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.

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来源期刊
IUCrJ
IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
7.50
自引率
5.10%
发文量
95
审稿时长
10 weeks
期刊介绍: IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.
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