| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Materials and Science
|
| Presentation Title |
Revisit Formation Energy of Native Defects in UO2: Spin-orbit Coupling and Magnetic Orderings |
| Author(s) |
Shuxiang Zhou, Krzysztof Gofryk, Chao Jiang |
| On-Site Speaker (Planned) |
Shuxiang Zhou |
| Abstract Scope |
UO2 remains a formidable challenge for first-principles due to the complex interplay among spin-orbit coupling (SOC), Mott physics, magnetic ordering, and crystal distortions. Although for UO2, formation energy of native defects is a critical input from DFT to larger scale modeling, its value has only been computed under 1k antiferromagnetic ordering without SOC. To reveal the effect of SOC and magnetic orderings on defect calculation, this work uses f-orbital occupation matrix control with the found ground states from our previous work, to compute the formation energy of native defects, varying the magnetic orderings both with and without SOC. Nontrivial differences are observed between ferromagnetic and antiferromagnetic orderings, as well as without and with SOC. The formation energy of charged native defects are computed and reported using 3k antiferromagnetic state with SOC. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Magnesium |