|About this Abstract
||MS&T23: Materials Science & Technology
||Ceramics for New Generation Nuclear Energy System Application
||Phonon Modal Analysis of Thermal Transport in ThO2 with Defects
||Beihan Chen, Linu Malakkal, Marat Khafizov, Miaomiao Jin
|On-Site Speaker (Planned)
The understanding ThO2 thermal transport under irradiation is important for thorium-based nuclear fuels. Here, we investigate how point defects and grain boundaries in ThO2 affect phonon mode-resolved thermal transport. Combining lattice dynamics and Green-Kubo method within the framework of equilibrium molecular dynamics simulations, we extract phonon properties including phonon relaxation times and modal contribution to thermal conductivity to assess the impact of four types of point defects in ThO2 lattice. With grain boundary, we reveal how different types of grain boundaries influence interfacial conductance and that the localized modes contribute a significant portion to the total conductance. Such fundamental understanding will assist in the assessment of thermal transport in defective ThO2.