| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Materials and Science
|
| Presentation Title |
First Principles Studies on the Influence N, F and Cl Impurities on the Structural and Electronic Properties of PuO2 and Pu2O3 |
| Author(s) |
Raymond Atta-Fynn, Sarah C Hernandez, Roxanne M Tutchton, Jon S Bridgewater |
| On-Site Speaker (Planned) |
Raymond Atta-Fynn |
| Abstract Scope |
The structural and electronic properties of N, F and Cl impurities in the bulk regions and (110) surfaces of PuO2 and Pu2O3 were modeled using the DFT+U approach with strictly localized atomic orbital basis sets and norm-conserving pseudopotentials. Within the bulk regions, three incorporation sites for impurities, i.e., interstitial site, Pu and O vacancies, were considered, while six on-surface adsorption and vacancy sites were considered on the (110) surfaces. Impurity incorporation into O vacancy in Pu2O3 was the most energetically favorable, followed by incorporation into O vacancy in PuO2. The general order of increasing impurity binding strength is Cl < N < F, coupled with significant charge transfer from Pu to the impurities. The local equilibrium geometries around the impurities and the associated changes in the electronic structures, especially the Pu 5f electron states, will be discussed. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nuclear Materials |