|About this Abstract
||2023 TMS Annual Meeting & Exhibition
||Ceramic Materials for Nuclear Energy Research and Applications
||Atomistic Investigation of Radiation-induced Defects in ThO2
||Miaomiao Jin, Hamdy Arkoub, Lingfeng He, Chao Jiang, Marat Khafizov, David Hurley
|On-Site Speaker (Planned)
Radiation-induced defects and their evolution constitute the foundation of a high-fidelity description of radiation-assisted microstructure evolution. With molecular dynamics simulations of primary radiation damage, the production of defects is elaborated in ThO2. Notably, vacancy clusters approach being charge neutral, and interstitial clusters can embrace a high symmetry with a cuboctahedral (COT) structure. The relative stability of three different COT structures is compared based on molecular dynamics and density functional theory. To relate to experiments, the properties of experimentally observed dislocation loops (perfect and faulted) are inspected. Importantly, the atomistic details of the loop unfaulting process are captured in the fluorite oxide systems. These results facilitate a fundamental understanding of radiation-induced defects in fuel oxides and also a required input for mesoscale simulations of microstructure evolution.
||Nuclear Materials, Computational Materials Science & Engineering,