Uncertainty Quantification and Experimental Design Using a Quantitative Forward Model for Kinematic X-Ray Diffraction

Executive Summary

We are developing a simulation framework to model kinematic x-ray diffraction that includes the necessary physics and discretization schema to capture the effects of complex material states and instrumental constraints associated with measurements undertaken at extremes of pressure and temperature. This will facilitate more robust data analysis, rigorous uncertainty quantification for derived parameters such as density and temperature, and the optimal design of new platforms for the high-energy-density science that supports NNSA missions.

Publications, Presentations, and Patents

Singh, Saransh, Boyce, Donald, Bernier, Joel, and Nathan Barton. 2020. “Discrete spherical harmonic functions for texture representation and analysis,” Journal of Applied Crystallography, 53(5):1299–1309. https://doi.org/10.1107/S1600576720011097.

Bernier, Joel Vincent, Suter, Robert, Rollett, Anthony, and Jonathan Almer. 2020. “High-Energy X-Ray Diffraction Microscopy in Materials Science,” Annual Reviews in Materials Research, 50(1): 395–436. https://doi.org/10.1146/annurev-matsci-070616-124125.

Chandler, Brain, Bernier, Joel Vincent, Diamond, Matthew, Kunz, Martin, and Hans-Rudolf Wenk. 2021. “Exploring microstructures in lower mantle mineral assemblages with synchrotron x-rays,” Science Advances, 7(1):eabd3614. https://doi.org/10.1126/sciadv.abd3614.