X-ray free electron laser (XFEL) plays a critical role in diagnosing dynamic compression processes in micro- and meso-scale materials. To deepen our understanding of XFEL physics and optimize facility design, a preliminary XFEL experimental simulation platform was developed based on the high-performance computing (HPC) simulation workflow application platform (HSWAP). HSWAP provides workflow, component, and data linkage models for XFEL experiments, enabling flexible simulation of diverse processes through modular configurations. This platform was employed to investigate X-ray diffraction (XRD) of microscale materials and phase contrast imaging (PCI) of meso-scale explosive samples. Simulation results for XRD of a metallic sample under shock loading and PCI of voids in explosive materials demonstrate the platform’s ability to accurately reproduce experimental dynamics. By integrating numerical models with data analysis, the platform enhances the design of XFEL experiments and provides a foundation for interpreting diagnostic capabilities in ultrafast processes. Future work will focus on refining simulation methods for meso-scale samples using phase-field approaches and high-Z materials under shock conditions.

The lattice parameter, measured with sufficient accuracy, can be utilized to evaluate the quality of single crystals and to determine the equation of state for materials. We propose an iterative method for obtaining more precise lattice parameters using the interaction points for the pseudo-Kossel pattern obtained from laser-induced X-ray diffraction (XRD). This method has been validated by the analysis of an XRD experiment conducted on iron single crystals. Furthermore, the method was used to calculate the compression ratio and rotated angle of an LiF sample under high pressure loading. This technique provides a robust tool for in-situ characterization of structural changes in single crystals under extreme conditions. It has significant implications for studying the equation of state and phase transitions.