发表机构
Institute of Physics, Czech Academy of Sciences; Faculty of Physics, University of Vienna; Faculty of Geosciences, University of Bremen（捷克科学院物理研究所; 维也纳大学物理学院; 不来梅大学地球科学学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究基于abTEM Python包开发了依托布洛赫波或多切片形式的连续旋转3D ED模拟流程，确定了适宜参数，经多类化合物验证可量化结构与实验参数对衍射强度的影响。
AI 中文摘要
为提高三维电子衍射（3D ED）实验中测量强度与计算强度的一致性，需构建模拟流程以评估并量化各类结构及实验参数的影响。我们基于abTEM Python包开发了一套计算流程，可依托布洛赫波或多切片形式模拟连续旋转三维电子衍射数据；通过大超胞与加窗技术实现了任意取向的多切片计算。我们研究了关键模拟参数的收敛性并验证其一致性，确定了精准且高效模拟的适宜参数。该流程的适用性与鲁棒性通过对立方硅、拉伸及剪切变体的案例研究得以验证，分析了电子动能、样品厚度、取向及对称性对模拟衍射强度的影响。最后，我们选取7种代表性化合物（包括立方SrTiO₃、单斜α-甘氨酸C₂H₅NO₂及三斜蓝晶石Al₂SiO₅）开展研究以验证该方法。这套三维电子衍射数据模拟框架为探究衍射强度对实验相关参数的依赖关系提供了途径，而这类参数在实验中难以系统研究。
英文摘要
To improve the agreement between measured and calculated intensities of three-dimensional electron diffraction (3D ED) experiments, a simulation pipeline is needed to assess and quantify the influence of various structural and experimental parameters. We present a computational pipeline, built upon the abTEM Python package, to simulate continuous-rotation 3D electron diffraction data based on either the Bloch wave or the multislice formalism. Multislice calculations in arbitrary orientations are achieved through large supercells and windowing. We investigate the convergence of key simulation parameters and test their consistency, establishing suitable parameters for accurate and efficient simulations. The pipeline's applicability and robustness are demonstrated through case studies on cubic silicon as well as stretched and sheared variants, analyzing the influence of electron kinetic energy, sample thickness, orientation, and symmetry on simulated diffraction intensities. Finally, we investigate a representative selection of seven compounds, including cubic $\mathrm{SrTiO_3}$, monoclinic $α$-glycine $\mathrm{C_2H_5NO_2}$, and triclinic kyanite $\mathrm{Al_2SiO_5}$ to validate the method. This framework for the simulation of 3D electron diffraction data establishes an approach to investigate the dependence of diffracted intensities on experimentally relevant parameters which are difficult to systematically investigate in experiments.
Comments20 pages + 16 pages supporting information
