| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Characterization and Modeling of Nuclear Fuels: Microstructure, Thermo-physical Properties
|
| Presentation Title |
An Atomistically-informed Cluster Dynamics Approach for Defect Evolution in ThO2 under Irradiation |
| Author(s) |
Sanjoy Kumar Mazumder, Maniesha Singh, Tomohisa Kumagai, Anter El-Azab |
| On-Site Speaker (Planned) |
Sanjoy Kumar Mazumder |
| Abstract Scope |
Irradiation induced microstructural defects significantly reduce the thermal conductivity in oxide fuels like ThO2 and UO2 via phonon interactions. Thus, accurately predicting the concentration of point defects and clusters i.e. loops and voids, is paramount in studying their effect on the phonon transport mechanisms. Using an atomistically-informed cluster dynamics (CD) model for ThO2, we have systematically studied the agglomeration of point defects having formal charge i.e. Oi-2, Thi+4, VO+2 and VTh-4 into clusters over a wide range of stoichiometry. The energetic and kinetic parameters governing the CD model are the binding energy of individual point defect to clusters and its mobility in the ThO2 matrix, respectively. Using MD, with the interatomic potential developed by Cooper et al., we have built the binding energy landscape in the composition space of defect clusters. Temperature accelerated dynamics (TAD) of point defects in ThO2 have been performed to compute their diffusivities. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Ceramics, Modeling and Simulation |