Understanding and Controlling Materials Atom-by-Atom

Our research seeks to decode the fundamental origins of the physicochemical processes that control the structure, morphologies, dynamics along with macroscopic physical, mechanical, electrical, and transport properties of materials by using an integrated approach where theory, modeling, and simulation work in concert with precision synthesis, advanced experimental characterization, and device measurements. Using theoretical and computational approaches, the underlying mechanisms for formation and function of materials ranging from soft matter to nanostructured and layered materials, are explored and connected to experiments to help drive/accelerate new discoveries, innovation and understanding. Results obtained for soft matter systems and other nanomaterials targeting applications for energy storage, energy conversion, information technologies, and lightweight functional and structural materials will be discussed. A key aspect is feedback based on focused beam-matter interactions to achieve directed control of atoms in-situ while experimentally characterizing them, thereby delivering a capability for <i>defects and disorder by design</i> in materials. An underlying mechanism for such beam-induced transformations is found to be due to accessing excited state pathways that are more facile than those on the ground state, underscoring the importance of detailed theoretical developments for such processes.<br/> <b>Acknowledgements</b>: This work was performed at the Center for Nanophase Materials Sciences, a US Department of Energy Office of Science user facility.