Our overarching goal is to use advanced molecular simulation to understand complex materials behavior at the atomic level. We then use that understanding to design new synthesis routes, microstructures and devices.
Large-scale and accelerated MD of deformation, fracture, wear, growth and transport.
Simulated casting, quenching and consolidation, so that model materials carry realistic processing histories.
Minimalist two-body reactive potentials that we develop in-house for polymers, oxides and perovskites.
Surrogate models and quantum algorithms for searching combinatorial design spaces.
We gratefully acknowledge support from the National Science Foundation, the Department of Energy (including the Genesis program), the Air Force Office of Scientific Research, IBM, Corning Inc., and the Advanced Energy Consortium.