About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
High-Entropy Materials: Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond VI
|
| Presentation Title |
Lattice distortion due to oxygen vacancies in MgO-based high entropy oxides from DFT |
| Author(s) |
Oriyomi Opetubo, Dilpuneet Aidhy |
| On-Site Speaker (Planned) |
Oriyomi Opetubo |
| Abstract Scope |
High entropy oxides (HEOs) consist of equi- or near equimolar concentrations of multiple cations randomly distributed on a crystal lattice. This random distribution causes a wide diversity in the nearest-neighbor environment around oxygen atom, and lattice distortion due to different atomic radii. Consequently, a range of bonding environments, oxygen vacancy formation energies, vacancy volume and Jahn-Teller effects are observed. We investigate lattice distortion due to oxygen vacancies in Mg(CoNiCuZn)O-based HEO using density functional theory (DFT). We find that vacancy volume trends are controlled by lattice distortion and cation movements towards vacancy after oxygen vacancy. This understanding contributes to mechanical properties and oxygen vacancy transport, which is useful in electrochemical applications. |