Olivier Delaire research examples

Atomic Dynamics in Energy Materials

Our group investigates the atomic structure and dynamics of energy materials, in order to reach a fundamental atomistic understanding of their behaviors and improve their properties. We are a multidisplinary group working at the interface of materials science, condensed matter physics and solid-state chemistry. We collaborate with National Laboratories across the US, where we conduct advanced neutron and x-ray scattering experiments and perform some of our large-scale computer simulations. Our methods provide breakthrough insights into atomistic origins of transport properties and phase transitions. We carry out sensitive experiments based on state-of-the-art neutron and x-ray scattering techniques and optical spectroscopy, and we perform advanced materials simulations based on density functional theory and molecular dynamics, augmented with machine learning and artificial intelligence.

Our studies of atomic dynamics uncover vibrational and diffusive motions in solids, based on both atomic-resolution experiments and advanced computer simulations. We use this approach to rationalize the atomic motions that enable fast ionic diffusion in so-called superionic materials for solid-state batteries, providing new insights to design future solid-state batteries. Our studies also reveal phonon dispersions in exquisite detail, quantifying effects of anharmonicity and disorder on phonon mean-free-paths to understand microscopic origins of thermal transport in a wide range of energy materials, including thermoelectrics or thermal management materials. Further, we study the coupling of phonons with electronic states and spins in metals and superconductors, in semiconductors for photovoltaics, in topological and quantum materials, and in materials exhibiting metal-insulator transitions or ferroelectric transitions, for applications in neuromorphic devices and information storage.