| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Characterization and Modeling of Nuclear Fuels: Microstructure, Thermo-physical Properties
|
| Presentation Title |
A Monte-Carlo Solver for Coupled Electron-phonon Boltzmann Transport Equation in Metallic α-U |
| Author(s) |
Jie Peng, Anter El-Azab, W. Ryan Deskins, Linu Malakkal |
| On-Site Speaker (Planned) |
Jie Peng |
| Abstract Scope |
Understanding the thermal properties of α-U is essential for improving its performance and efficiency in nuclear reactors. Due to the metallic nature of α-U, it is necessary to examine the thermal transport by phonons, charge transport by electrons, as well as the interactions between them. In this work, we develop a computational code for solving the coupled electron-phonon Boltzmann transport equation using the Monte-Carlo (MC) method. The inputs to the MC simulations, including 3D phonon dispersions, electron band structure, and relaxation times of various phonon/electron scatterings, are all produced by density functional theory calculations. We conduct MC simulations of thermal and charge transport in pure and defected α-U with various defects. The effect of defects on the thermo-physical properties of α-U is investigated. The code developed herein is applicable to solving energy transport problems in a general metallic material with complex nanostructures. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, Computational Materials Science & Engineering |