DENNIS: an open-source tool for designing and analyzing dynamic compression x-ray diffraction experiments

In situ x-ray diffraction (XRD) enables researchers to directly probe the atomic structure of materials in dynamic compression experiments. The design and analysis of the XRD aspect of these experiments feature many challenges: the sample can move between XRD frames, the scattering geometry can take on arbitrary three-dimensional (3D) configurations, and important distances and angles are not generally measurable with sufficient precision. In this talk, we introduce an open-source tool that empowers researchers to overcome these obstacles: DENNIS is a graphical user interface that features an interactive 3D representation of the experimental geometry and provides users the capability to rapidly design, analyze, and simulate polycrystalline and single-crystal dynamic XRD experiments. It accommodates arbitrary crystal structures and x-ray source spectra, features genetic algorithm-based detector position and crystal orientation calibration, azimuthally integrates planar detector images, produces rapid first-order diffraction predictions, and generates Monte Carlo-driven synthetic detector images. We overview the software's capabilities, detail the algorithms behind select functionalities, and provide example implementations on Sandia-led dynamic compression XRD experiments.