In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. In this article, we demonstrated dynamical scattering models that are suitable for matching ultrafast electron diffraction (UED) signals from single-crystal films and retrieving the lattice temperature dynamics. We first described the computational approaches used, including both a multislice and a Bloch wave method, and introduced adaptations to account for key physical parameters. We then illustrated the role of dynamical scattering in UED of single-crystal films by comparing static and temperature-dependent diffraction signals calculated using kinematical and dynamical models for gold films of varying thicknesses and rippling as well as varying electron probe energy. Lastly, we applied these models to analyze relativistic UED measurements of single-crystal gold films recorded at the High Repetition-rate Electron Scattering (HiRES) beamline of Lawrence Berkeley National Laboratory. Our results showed the importance of a dynamical scattering theory for quantitative analysis of UED and demonstrated models that can be practically applied to single-crystal materials and heterostructures.
