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从单晶电子衍射数据中的三维扩散散射中提炼短距离顺序参数

Romy Poppe¹, Nikolaj Roth², Reinhard B Neder³

¹University of Antwerp, Department of Physics, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.

|December 14, 2023

概括

这项研究使用X射线和电子衍射比较Nb0.84CoSb的短距离顺序. 电子衍射使较小晶体的分析成为可能,扩大了研究技术相关材料的可能性.

科学领域:

材料科学材料科学材料科学
晶体学晶体学是指结晶学.
固态物理固态物理

背景情况:

短距离顺序 (SRO) 描述了晶体材料中的局部原子排列.
精制 SRO 参数对于理解材料特性和缺陷至关重要.
像单晶X射线衍射 (SCXRD) 这样的传统方法需要相对较大的晶体.

研究的目的:

通过使用单晶X射线衍射 (SCXRD) 和单晶电子衍射 (SCED) 来比较分散散射中SRO参数的精细化.
调查SCED在由于晶体尺寸小而不适合SCXRD的材料中进行SRO分析的潜力.

主要方法:

使用Nb0.84CoSb作为对比分析的参考材料.
在DISCUS软件中使用蒙特卡洛精细化来分析分散散射数据.
在SCXRD和SCED中比较了从扩散散射中提炼的Sb和Co的原子位移与布拉格反射.

主要成果:

在SCXRD和SCED中成功地从扩散散射中提炼了SRO参数.
在分散散射和布拉格反射精细化之间观察到Sb和Co原子位移的微小差异 (SCXRD的0.012(7) Å,SCED的0.03(2) Å).
与SCXRD相比,SCED可以在显著较小的晶体中分析SRO.

结论:

SCED为SCXRD提供了可行的替代方案,用于改进SRO参数,特别是当晶体大小是一个限制时.
这种技术扩大了在技术上重要的材料中研究SRO的范围.
这些发现为提高对新材料的理解和设计铺平了道路.

关键词:

三维差异对分布函数的3D差异对分布函数三维电子衍射的3D电子衍射.3D-ΔPDF 3D-ΔPDF 3D-ΔPDF 3D-ΔPDF 3D-ΔPDF 3D-ΔPDF 3D-Δ 3DEDED 是一个3DEDED.一个晶体的扩散散散射.

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