A theoretical study on the structural dynamics of the temporal behavior of Bragg diffraction is presented and compared with experimental results obtained via ultrafast electron crystallography. In order to describe the time-dependent lattices and calculate the Bragg diffraction intensity, we introduce the basic vector offset matrix, which can be used to quantify the shortening, lengthening and rotation of the three lattice vectors (i.e., lattice deformation). Extensive simulations are performed to evaluate the four-dimensional electron crystallography model. The results elucidate the connection between structural deformations and changes in diffraction peaks, and sheds light on the quantitative analysis and comprehensive understanding of the structural dynamics.

中文翻译：

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晶格变形引起的布拉格衍射的时间行为的理论模拟

提出了关于布拉格衍射的时间行为的结构动力学的理论研究，并与通过超快电子晶体学获得的实验结果进行了比较。为了描述随时间变化的晶格并计算布拉格衍射强度，我们引入了基本矢量偏移矩阵，该矩阵可用于量化三个晶格矢量的缩短，加长和旋转（即，晶格变形）。进行了广泛的仿真，以评估四维电子晶体学模型。结果阐明了结构变形与衍射峰变化之间的联系，并为定量分析和对结构动力学的全面理解提供了启示。