Faster and lower-dose X-ray reflectivity measurements enabled by physics-informed modeling and artificial intelligence co-refinement

J Appl Crystallogr. 2022 Oct 1;55(Pt 5):1305-1313. doi: 10.1107/S2053273322008051.

Abstract

An approach is presented for analysis of real-time X-ray reflectivity (XRR) process data not just as a function of the magnitude of the reciprocal-space vector q, as is commonly done, but as a function of both q and time. The real-space structures extracted from the XRR curves are restricted to be solutions of a physics-informed growth model and use state-of-the-art convolutional neural networks (CNNs) and differential evolution fitting to co-refine multiple time-dependent XRR curves R(q, t) of a thin film growth experiment. Thereby it becomes possible to correctly analyze XRR data with a fidelity corresponding to standard fits of individual XRR curves, even if they are sparsely sampled, with a sevenfold reduction of XRR data points, or if the data are noisy due to a 200-fold reduction in counting times. The approach of using a CNN analysis and of including prior information through a kinetic model is not limited to growth studies but can be easily extended to other kinetic X-ray or neutron reflectivity data to enable faster measurements with less beam damage.

Keywords: X-ray reflectivity; co-refinement; in situ measurement; neural networks; neutron reflectivity.

Grants and funding

DM acknowledges the University of Graz for financial support.