| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Sciences
|
| Presentation Title |
Modeling uranium dioxide from first principles:
magnetic ordering and phonon transport |
| Author(s) |
Shuxiang Zhou, Enda Xiao, Hao Ma, Himani Mishra, Krzysztof Gofryk, Chao Jiang, Michael Manley, David Hurley, Chris Marianetti |
| On-Site Speaker (Planned) |
Shuxiang Zhou |
| Abstract Scope |
Modeling uranium dioxide from first principles remains a formidable challenge due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. As DFT+U is known to produce many metastable states in uranium dioxide, f-orbital occupation matrix control is employed to search for the ground state, where we find the oxygen cage distortion of the 3k antiferromagnetic state to be in excellent agreement with experiments. We further demonstrate the found state via phonon and thermal transport calculations, by using irreducible derivative approaches to compute the quadratic, cubic, and quartic phonon interactions. Enhanced thermal transport computations by evaluating the phonon Green’s function via self-consistent diagrammatic perturbation theory is also performed. Great agreements are observed between phonon dispersion, lifetimes, and thermal conductivity predictions with our inelastic
neutron scattering measurements, showing transferable potential to model other phonon and magnetic properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Nuclear Materials, |