Overview
The Delaire group investigates atomistic transport processes of energy and charge, and thermodynamics in energy materials. We use a combined experimental and computational approach to understand and control microscopic energy transport for the design of next-generation materials, in particular for sustainable energy applications. Current materials of interest include superionic conductors, photovoltaics, thermoelectrics, ferroelectrics/multiferroics, and metal-insulator transitions. Our group's studies provide fundamental insights into atomic dynamics and elementary excitations in condensed-matter systems (phonons, electrons, spins), their couplings and their effects on macroscopic properties. We probe the microscopic underpinnings of transport and thermodynamics properties by integrating neutron and x-ray scattering, optical spectroscopy, and thermal characterization, together with quantum-mechanical computer simulations.
Current Appointments & Affiliations
In the News
Published February 27, 2025
Published January 13, 2022
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Recent Publications
Journal Article
Physical Review Materials
·
March 17, 2025
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Journal Article
Mechanics of Materials
·
March 1, 2025
In this work, we present a system-agnostic probabilistic framework to quantify model-form uncertainties in molecular dynamics (MD) simulations based on machine-learned (ML) interatomic potentials. Such uncertainties arise from the design and selection of M ...
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Journal Article
Applied Physics Reviews
·
March 1, 2025
While the development of new solid electrolytes (SEs) is crucial for advancing energy storage technologies, revisiting existing materials with significantly improved knowledge of their physical properties and synthesis control offers significant op ...
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Education, Training & Certifications
California Institute of Technology ·
2006
Ph.D.
Pennsylvania State University ·
2000
M.Sc.