About this Abstract |
| Meeting |
TMS Specialty Congress 2026
|
| Symposium
|
Energy Materials 2026
|
| Presentation Title |
Lattice Distortion Due to Oxygen Vacancies in MgO-Based High Entropy Oxides |
| Author(s) |
Oriyomi Opetubo, Rajendra Bordia, Ting Shen, Dilpuneet S. Aidhy |
| On-Site Speaker (Planned) |
Dilpuneet S. Aidhy |
| Abstract Scope |
High-entropy oxides (HEOs) consist of multiple cations randomly distributed on crystal lattice. The cations of different radii and electronegativities create intrinsic local lattice distortion. In addition, the presence of oxygen vacancies further contributes to the lattice distortion. Both distortions affect oxygen vacancy energetics, which is central to defect recovery. We investigate the intrinsic and oxygen-vacancy induced lattice distortion in Mg(CoNiCuZn)O using DFT. We elucidate that: (1) most of the intrinsic lattice distortion is induced by Cu, which is anchored in the Jahn-Teller distortion due to its d9 electronic structure, and (2) in the presence of oxygen vacancies, all cations except Cu move towards the vacancy, thereby reducing the vacancy volume, whereas the Cu atoms can move either way depending upon their initial intrinsic Jahn-Teller distortion. The formation energies increase with the increase in the oxygen vacancy volume. This work advances the electronic level understanding of HEOs for nuclear materials applications. |
| Proceedings Inclusion? |
Undecided |