论文标题
使用动态Bloch-Wave模拟对细切的三维电子衍射数据进行建模
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations
论文作者
论文摘要
使用电子衍射（ED）对结构溶液的最新兴趣和改进，当应用于亚微米尺寸的晶体时，其固有优势以及对光元素的敏感性更好。当前，尽管ED中的衍射过程存在固有的差异，但通常使用用于X射线衍射的软件来处理数据，以生成模型强度。在这里，我们使用动态的Bloch波模拟来建模连续旋转电子衍射数据，该数据以精细的角度分辨率（$ \ sim0.1^\ circ $）收集。这些细微的数据使我们能够重新检查应用于ED数据的更正。我们提出了一种新方法来优化晶体取向，并考虑到入射光束的角范围和变形速率。我们提取观察到的集成强度，并使用摇摆曲线对厚度为185〜nm的A（110）薄片的摇摆曲线进行准确的比较。 $ r_1 $从Kinematic型号的$ 26 \％$减少到使用动态模拟的$ 6.8 \％$。
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data is often processed using software written for X-ray diffraction, using the kinematic theory of diffraction to generate model intensities -- despite the inherent differences in diffraction processes in ED. Here, we use dynamical Bloch-wave simulations to model continuous rotation electron diffraction data, collected with a fine angular resolution (crystal orientations of $\sim0.1^\circ$). This fine-sliced data allows us to reexamine the corrections applied to ED data. We propose a new method for optimising crystal orientation, and take into account the angular range of the incident beam and varying slew rate. We extract observed integrated intensities and perform accurate comparisons with simulations using rocking curves for a (110) lamella of silicon 185~nm in thickness. $R_1$ is reduced from $26\%$ with the kinematic model to $6.8\%$ using dynamical simulations.
