Virtual Characterization:

High-fidelity simulations routinely produce terabytes of atomistic configurations, yet extracting actionable knowledge remains challenging. We advance virtual characterization tools that translate raw atomic data into experimentally relevant observables and intuitive microstructural descriptors.

Our efforts center on:

• Diffraction and spectroscopy pipelines that compute X-ray, neutron, and electron signatures directly from atomistic snapshots for one-to-one comparison with measurements.
• Texture and microstructure analytics that quantify grain morphology, dislocation content, and interfacial statistics to reveal processing–structure–property relationships.
• Immersive visualization and XR frameworks that allow researchers to interrogate complex microstructures collaboratively in interactive environments.

These capabilities enable rapid feedback between simulation and experiment, closing the loop for accelerated materials qualification and certification.