About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
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Symposium
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Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
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Presentation Title |
Leveraging First-principles Theory in the Pursuit of Novel Electrode Materials |
Author(s) |
Kristin Aslaug Persson |
On-Site Speaker (Planned) |
Kristin Aslaug Persson |
Abstract Scope |
Today’s Li-ion batteries have become ubiquitous in electronics – however, projections of energy storage for future transportation and a sustainable grid are resource limited by current Li-ion materials which necessitates innovation of new materials and solutions. First-principles modeling enables a powerful framework for predicting and understanding the behavior of intercalation electrode materials. In this talk, we highlight several use demonstrated cases of first-principles studies which elucidated limitations of current electrode materials and predicted novel materials based on the obtained understanding. Additionally, fist-principles calculations can be scaled across supercomputing resources which enables data-driven methodologies and empowers the community; examples including the usage of the Materials Project will be presented. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Machine Learning |