| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Materials and Science
|
| Presentation Title |
Density Functional Theory Calculations of the Phonons in Gamma and Delta Phase Pu |
| Author(s) |
Sven Rudin |
| On-Site Speaker (Planned) |
Sven Rudin |
| Abstract Scope |
The thermodynamics of plutonium challenges both theory and experiment. The challenge arises from the multiple structural phase transitions, the nature of the 5f electrons, and the effects due to the material’s self-irradiation. Density functional theory calculations have made steady progress toward clarifying experimental measurements. Recently, for the delta phase a non-collinear 3Q spin structure was shown to make all structurally equivalent bonds equivalent in their bonding character. This results in elastic constants and phonons with the correct symmetry, and the calculated phonon dispersion agrees well with experiment. Extending the calculations into the gamma phase of Pu now provides a prediction for the phonons of that phase. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, |