About this Abstract |
Meeting |
MS&T23: Materials Science & Technology
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Symposium
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High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond IV
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Presentation Title |
Advancing Fast-ionic Conductors Through Rare-earth High Entropy Oxides |
Author(s) |
Mary Kate Caucci, Jacob Sivak, Saeed Almishal, Billy Yang, Sai Venkata Gayathri Ayyagari, Jerry Bejger, Jon-Paul Maria, Nasim Alem, Ismaila Dabo, Christina Rost, Susan Sinnott |
On-Site Speaker (Planned) |
Mary Kate Caucci |
Abstract Scope |
Rare-earth high-entropy oxides (RE-HEOs) are essential to understanding ionically driven materials that will enhance the performance of next-generation computing devices by overcoming the challenges associated with the miniaturization of silicon-based electronics. RE-HEOs offer an opportunity to engineer oxygen vacancy distribution and migration for precise oxide-based ionic conductors. This work focuses on quantifying material structure-property relationships to guide the synthesis and characterization of novel crystals with high configurational entropy that have the potential to expand the limits of oxygen conductivity. To accomplish this, we develop a first-principles framework for modeling and engineering RE-HEOs. We address the level of theory necessary to properly capture f-orbitals, defect chemistry, phase transformation, and electrochemical properties using density functional theory (DFT), DFT+Hubbard U correction, and DFT+spin-orbit coupling. Our computational results are compared against experimental observations on thin film and ceramic samples. Our interdisciplinary team aims to demonstrate the superior tunability and unprecedented property enhancement of RE-HEOs. |