束流进动在连续电子晶体学中的应用。

IF 2.8 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Journal of Applied Crystallography Pub Date : 2025-07-25 eCollection Date: 2025-08-01 DOI:10.1107/S1600576725005606
Sergi Plana-Ruiz, Penghan Lu, Govind Ummethala, Rafal E Dunin-Borkowski
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引用次数: 0

摘要

在过去的几年里,连续电子晶体学(连续电子衍射)在确定对电子束辐照敏感的晶体化合物的结构方面受到了广泛的关注。通过记录每个晶体的单个电子衍射模式,索引数千到数万个这样的模式,并合并成功索引模式的反射强度,可以检索具有强烈减轻光束损伤贡献的晶体结构模型。然而,该技术的瓶颈之一是需要获得如此多的索引良好的衍射图案,这导致以自动化的方式收集原始衍射数据,通常产生低索引率。这项工作演示了如何克服这一限制,通过执行连续晶体学实验,遵循半自动化常规与进动电子束(连续进动电子衍射)。旋进运动增加了衍射图样中反射的数量,并且与电子束晶体的特定取向有关的动力学效应被大大降低。这导致整个串行数据集的反射强度更加均匀,并且需要更少的模式来合并反射强度以获得良好的统计数据。此外,由于光束进动的衍射体积积分,基于动态衍射理论的结构细化成为可能,为更精确的结构模型提供了新的途径。在这种情况下,使用光束进动被认为是一种有利的连续电子晶体学工具,因为它可以用较少的衍射数据进行可靠的晶体结构分析。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
On the use of beam precession for serial electron crystallography.

During the past few years, serial electron crystallography (serial electron diffraction) has been gaining attention for the structure determination of crystalline compounds that are sensitive to irradiation by an electron beam. By recording a single electron diffraction pattern per crystal, indexing thousands to tens of thousands of such patterns and merging the reflection intensities of the successfully indexed patterns, one can retrieve crystal structure models with strongly mitigated beam damage contributions. However, one of the technique's bottlenecks is the need to obtain so many well indexed diffraction patterns, which leads to the collection of raw diffraction data in an automated way that usually yields low indexing rates. This work demonstrates how to overcome this limitation by performing the serial crystallography experiment following a semi-automated routine with a precessed electron beam (serial precession electron diffraction). The precession movement increases the number of reflections present in the diffraction patterns, and dynamical effects related to specific orientations of the crystals with respect to the electron beam are greatly minimized. This leads to more uniform reflection intensities across the serial data set, and a smaller number of patterns are required to merge the reflection intensities for good statistics. Furthermore, structure refinements based on the dynamical diffraction theory become possible due to the diffraction volume integration of beam precession, providing a novel approach for more accurate structure models. In this context, the use of beam precession is presented as an advantageous tool for serial electron crystallography, as it enables reliable crystal structure analysis with a lower amount of diffraction data.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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