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What chemical forces underlie the remarkable physical properties of solid-state materials?
Crystalline materials host remarkable physical properties like superconductivity, magnetism, and thermoelectricity, that are directly applicable to a variety of emerging energy conversion and storage technologies. These materials can have amazingly complex atomic arrangements in their crystal structures, but what chemical forces shape these structures and how these arrangements relate to the physical properties of a material is not well understood.
Our group's mission is to discover, investigate, and explain the structures and properties of complex solid-state compounds in the hope of gaining fundamental insight into the design of next-generation energy materials. Our research lies at the intersection of chemistry, materials science, physics, and computer science, and we are always interested in new ways to combine these perspectives.
In our lab, we do lots of solid-state synthesis to explore new combinations of elements and grow high-quality crystals for characterization. We get our reactants to react at high temperatures using furnaces, microwaves, and electric arcs, and grow crystals using slow cooling, metal flux, vapor transport, or Bridgman growth methods.
We figure out the structure of our materials using single crystal and powder X-ray diffraction, and use density functional theory quantum computations to calculate the properties of interesting structures . Sometimes, we use machine learning to learn more about the trends connecting structure, elemental composition, and physical properties.
Current projects in the group include:
Short-Range Structure in Disordered Materials: The canonical crystal has perfectly repeating periodic order, but in reality many materials have defects that substantially impact their properties. In some cases, like for thermoelectric materials in the skutterudite and half-Heusler families, these disordered defects are the reason for their remarkable properties. We are working with researchers at the Advance Photon Source at Argonne National Laboratory to grow and characterize the short-range ordering patterns in disordered energy materials to better understand how the local atomic correlations affect electrical and thermal transport in these materials.
Machine-Guided Discovery of Intermetallics: Artificial intelligence is a fantastic tool for finding trends in large and complicated data sets, which is exactly the case for the set of compounds formed between all the metallic elements on the periodic table (intermetallics). We are looking for ways to use AI models to identify trends, screen databases, and predict the structure and properties of new intermetallic compounds, then verify these predictions experimentally.
Electronic Structures of Toplogical Materials: Some complex materials show unusual Fermionic behavior of electrons that can only exist in crystal lattices. We are interested in combining our expertise in crystal growth with computational approaches to predict and explain the weird physics that happens in these materials.
Exploring Emerging Battery Cathodes: Disordered rock-salt oxides with excess lithium (DRX) are a novel class of highly disordered material with remarkable compositional flexibility and promising traits for lithium-ion battery applications. We are exploring this new phase space to understand the limits of this structure, and how the properties are affected by tuning elemental composition.
Send me an email or stop by my office (KINSC E214D) if you are interested in joining the group!
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