About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Energy Materials for Sustainable Development
|
| Presentation Title |
Point Defect Diffusion in High Entropy Oxides |
| Author(s) |
Oriyomi Opetubo, Chris Dandeneau, Adam Gootgeld, Ting Shen, Rajendra Bordia, Luke Olson, Dilpuneet S. Aidhy |
| On-Site Speaker (Planned) |
Dilpuneet S. Aidhy |
| Abstract Scope |
Point defects such as oxygen vacancies are ubiquitous in ceramic oxides, and their importance in functional and energy materials can’t be overstated. Point defect diffusion is central to electrochemistry, such as fuel cells and batteries, and gaining control over their transport is critical towards developing resilient materials. In such pursuit, high entropy oxides (HEOs) provide a novel pathway to induce a range of formation and migration defect energies, assisted by the presence of multiple cations of different electronegativities and valence states. In this work, we will elucidate the role of chemical cation complexity on the point defect energetics from density functional theory calculations and highlight the governing mechanisms that control defect thermodynamics and kinetics. In addition, we will show how data science approaches could be integrated into DFT explore the large compositional-property space in HEOs. |