局域轨道层析成像

局域轨道层析成像

毛梁泽，崔吉哲，于　荣^*

（清华大学材料学院，北京 100084）

摘　要　　传统层析成像技术采用体素法重构三维结构，虽适用于连续介质，却在原子尺度面临“缺失楔”伪影及定量分析困难等挑战。本文提出局域轨道层析成像，将待重构物体表示为离散局域轨道的集合，通过参数化优化直接重构原子三维坐标、强度、宽度及角度偏差等参数。模拟重构表明局域轨道层析成像在缺失角度、角度偏差、图像漂移及噪声条件下仍然具有较高的重构精度，为原子尺度三维结构解析提供了高鲁棒性解决方案，推动原子分辨三维重构在材料科学中的应用。

关键词　　三维重构；原子分辨电子层析成像；扫描透射电子显微镜；局域轨道

中图分类号：TB811；O439；TG115.21⁺5.3   文献标识码：A Doi:10.3969/j.issn.1000-6281.2025.05.002

Local-orbital tomography

MAO Liangze¹, CUI Jizhe¹, YU Rong^1*

(School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China）

Abstract　　Conventional tomography techniques, such as the voxel method, are effective for reconstructing continuous three-dimensional structures but faces challenges including “missing wedge” artifacts and difficulties in quantitative atomic-scale analysis. In this paper, we propose local orbital tomography, which models the object as a collection of discrete local orbitals. Key parameters including atomic 3D coordinates, intensities, widths, and angular deviations are directly reconstructed through parametric optimization. Simulated reconstructions demonstrate that LOT maintains high accuracy despite missing angle, angular deviation, image drift, and noise. This approach provides a robust solution for atomic-scale 3D structures and promotes the application of atomically resolved 3D reconstruction in materials science. 

Keywords　　three-dimensional reconstruction; atomic electron tomography; scanning transmission electron microscope; local orbitals

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