Olivier Delaire research examples

Atomic Dynamics in Energy Materials


*** We are currently looking to recruit several PhD students, please email Olivier if interested ***

*** A postdoc position is open to work at the intersection of first-principles/MD/AI-ML modeling of atomic dynamics in energy materials, and data analysis from neutron/x-ray scattering experiment *** For more information and to apply:  https://academicjobsonline.org/ajo/jobs/22783

Our group investigates the atomic structure and dynamics of 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. For example, our extensive studies have probed atomic vibrations in crystals (phonons), and determined effects of anharmonicity and atomic-scale defects on suppressing 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, in systems with metal-insulator transitions, as well as ferroelectrics and multiferroics. We are also investigating the unusual atomic dynamics underlying fast diffusion in so-called superionic materials for solid-state batteries, providing new insights into the connection between fast ionic hopping and anharmonic lattice dynamics.