论文标题
通过动态扫描透射电子显微镜数据重建原子质力
Reconstruction of the interatomic forces from dynamic Scanning Transmission Electron Microscopy data
论文作者
论文摘要
我们探讨了重建生成物理模型的可能性，这些生成物理模型描述了观察性电子显微镜数据中固体中原子单元之间的相互作用。在这里，扫描透射电子显微镜（STEM）用于观察连续电子束照明下单层石墨烯边缘的Si原子的动态运动。由此产生的时间盖的茎图像代表了系统中观察到的化学状态的快照。我们使用两种方法：使用径向分布函数（RDF）计算平均力的电位（PMF），以及与力匹配的石墨烯-SI-SI - 原子组中的势能直接拟合，以重建材料中的力场。这些研究为从STEM数据中的材料能量分析的基础通过在系统化学空间中的亚稳态进行采样。
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM) is used to observe the dynamic motion of Si atoms at the edge of monolayer graphene under continuous electron beam illumination. The resulting time-lapsed STEM images represent the snapshots of observed chemical states of the system. We use two approaches: potential of mean force (PMF) calculation using a radial distribution function (RDF) and a direct fitting of the graphene-Si interatomic pair-wise potentials with force matching, to reconstruct the force fields in the materials. These studies lay the foundation for quantitative analysis of materials energetics from STEM data through the sampling of the metastable states in the chemical space of the system.
