| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Materials and Science
|
| Presentation Title |
Understanding Self-irradiation Damage Mechanisms in δ-Pu from First-principles |
| Author(s) |
Sarah C. Hernandez |
| On-Site Speaker (Planned) |
Sarah C. Hernandez |
| Abstract Scope |
Nuclear applications of Pu are inherently accompanied by real-world challenges such as self-irradiation and damage evolution, which are further complicated with six allotropic phase transitions, melting temperature of 900K, extreme reactivity, phases with negative thermal expansion, etc. Fortunately, in application the high-temperature face-centered-cubic δ-phase can be stabilized to room temperature with the addition of a few atomic percent of elements located in Group IIIA, but the mechanism for phase stabilization remains elusive. Using density functional theory (DFT), we are able to obtain insight into these physics, chemistry and materials science challenges dominated by heterogeneity and crystalline symmetry breaking from a first-principles perspective. This talk will be an overview of DFT calculations ranging from point defect formation and migration in δ-Pu-Ga alloys in order to determine the rate of Ga segregation for δ-phase metastability that may be induced by self-irradiation damage. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nuclear Materials |