Design of Superionic Conductors by Tuning Lattice Dynamics

Project Personnel

Olivier Delaire

Principal Investigator

Duke University

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Boris Kozinsky

Harvard University

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Veronica Augustyn

North Carolina State University

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Alexandra Zevalkink

Michigan State University

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Funding Divisions

Division of Materials Research (DMR)

Superionic conductors are solid materials in which a subset of the atoms can flow as though they were in a liquid. These materials could be used in energy technologies such as next-generation rechargeable batteries, fuel-cells, and thermoelectric devices. However, a fundamental understanding of the atomistic mechanisms underlying the outstanding liquid-like behavior of superionic conductors remains elusive. 

In the spirit of the Materials Genome Initiative (MGI), this project will develop an integrated computational and experimental framework to provide insights into the atomic-scale mechanisms controlling superionic behavior. The project will provide new quantitative understanding of the role of atomic-level disorder and crystal flexibility in the liquid-like behavior of atoms in superionic materials. Advanced computational techniques, validated by state-of-the-art experiments, will further enable predictive modeling, accelerating the current search for new superionic materials. This research project will open new avenues for the design and discovery of efficient materials for novel energy storage and conversion technologies, and in turn, has the potential to help drive the growth of the US economy.

Publications

Extreme phonon anharmonicity underpins superionic diffusion and ultralow thermal conductivity in argyrodite Ag8SnSe6
1/1/2023

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Research Highlights

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