About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
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High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond V
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| Presentation Title |
Thermal Stability and Electronic Properties of Rare-Earth High-Entropy Oxides: A First-Principles Approach |
| Author(s) |
Mary Kate Caucci, Billy Yang, Gerald Bejger, Sai Venkata Gayathri Ayyagari, Saeed Almishal, Jacob Sivak, 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) can be key to understanding ionically driven materials that improve performance of next-generation computing devices. They offer an opportunity to engineer oxygen vacancy distribution and migration for precise oxide-based ionic conductors. Yet, the movement of oxygen, via structural defects, within high entropy materials continues to be poorly understood and in need of systematic characterization that highlights structure-property relationships. This work gains insight into the unique possibilities of optimizing RE-HEO’s ionic conductivity by evaluating the influences of charge compensating oxygen vacancies and cerium concentration on thermal stability and electronic structure. To achieve this, we developed a first-principles framework for modeling RE-HEOs that utilizes density functional theory. Our computational predictions are compared against experimental observations on thin film and ceramic samples. We aim to quantify material structure-property relationships to guide synthesis and characterization of novel RE-HEO crystals that have the potential to expand the limits of oxygen conductivity. |