| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Sciences
|
| Presentation Title |
First-principles and experimental determination of thermal transport due to fission products in ThO2 |
| Author(s) |
Linu Malakkal, Ankita Katre, Shuxiang Zhou, Ella Kartika Putihprayogi Pek , Amey Khanolkar, Zilong Hua, James Matthew Mann, Chao Jiang, David Hurley, Chris Marianetti, Marat Khafizov |
| On-Site Speaker (Planned) |
Linu Malakkal |
| Abstract Scope |
This study investigates lattice thermal conductivity degradation in thorium dioxide due to point de-fects using the first-principle calculations, The Peierls-Boltzmann transport equation is iteratively solved, considering nonperturbative Green’s function methodology. We analyze various point defects, including thorium and oxygen vacancies, helium, krypton, zirconium, iodine, and xenon substitution, as well as Schottky defect. The results of the phonon-defect scattering rate reveal that among all the considered intrinsic defects, the thorium vacancy and helium substitution in the thorium site scatter phonons the most due to the substantial changes in the force constants and structural distortions. Surprisingly, zirconium scatters phonons the least, contrary to mass-based expectations. This difference arises from local chemical en-vironment variations. To validate our predictions, we measured the thermal conductivity of zirconium-doped thorium dioxide using thermal conductivity microscope Experimental measurements show good agreement with theoretical predictions from 100K to room temperature. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, Other |