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准确确定无形材料的3D原子结构

Yuxuan Liao¹, Haozhi Sha¹, Colum M O'Leary¹

¹Department of Physics and Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA.

|January 28, 2026

概括

原子电子断层扫描 (AET) 现在使无形材料的3D原子映射成为可能. 本研究提出了一个定量工作流程,用于在非晶体结构中精确的原子识别和定位.

科学领域:

材料科学材料科学材料科学
纳米技术纳米技术
数据科学数据科学数据科学

背景情况:

无形材料缺乏远程秩序,限制了3D原子结构的确定.
尽管取得了进展,但实验性地确定无形材料中的3D原子排列仍然具有挑战性.
原子电子断层扫描 (AET) 为3D原子映射提供了直接的途径.

研究的目的:

在无形材料中呈现AET的定量分析和工作流程.
建立可靠的方法来确定3D原子坐标和元素身份.
为非晶体材料实现准确的AET提供基准.

主要方法:

开发了一个全面的AET工作流程,包括图像预处理,无色化,对齐,重建,原子追踪和改进.
利用无形Si,SiGeSn和CoPdPt纳米粒子的多切片模拟数据集.
将工作流的性能与在不同噪音水平下的替代方法进行了比较.

主要成果:

展示的AET工作流允许可靠地确定3D原子坐标和元素身份.
在原子识别方面取得了高精度 (例如,CoPdPt中的95.1%Co,99.0%Pd,100%Pt).
证明了高的3D位置精度 (例如,Co的29 pm,Pd的12 pm,CoPdPt中的Pt的6 pm).

结论:

该研究建立了准确的无形材料AET的实用指南和定量基准.
开发的框架为非晶体系统的高保真3D重建提供了强大的方法.
这种方法广泛适用于其他断层成像模式.

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