首页|Impact of small defects and dislocation loops on phonon scattering and thermal transport in ThO2
Impact of small defects and dislocation loops on phonon scattering and thermal transport in ThO2
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NSTL
Elsevier
Radiation damage can significantly degrade the thermal conductivity of ThO 2 due to enhanced phonondefect scattering. To quantify the effect of radiation-induced defects on thermal transport, we employ non-equilibrium molecular dynamics simulations to estimate the thermal conductivity in the presence of various types of defects. For each defect species, the phonon-defect scattering cross-section is extracted based on analytical models. In addition, the impact from two types of experimentally-observed dislocation loops (perfect and faulted) on thermal transport is examined with respect to the loop size and orientation. Notably, simulation cell size effects are analytically and quantitatively addressed via a phononmean-free-path-resolved analysis. It can be concluded that, for a given total number of defect sites per unit volume, agglomerating defects into larger clusters improves thermal conductivity compared to isolated defects. Importantly, this work provides quantitative information towards the defect-specific thermal conductivity, and phonon-defect scattering cross-sections, which can serve as inputs to large-scale transport models to quantify the evolution of overall thermal conductivity of ThO 2 under irradiation. (c) 2022 Elsevier B.V. All rights reserved.
NSTL
Elsevier
