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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Thermal Property Characterization, Modeling, and Theory in Extreme Environments
Presentation Title Phonon Transport in ThO2 from Neutron Scattering and First-principles Computation
Author(s) Michael E. Manley, Matthew S. Bryan, Chris A. Marianetti, Lyuwen Fu, Krzystof Gofryk
On-Site Speaker (Planned) Michael E. Manley
Abstract Scope We are investigating the microscopic origin of thermal transport in advanced oxide nuclear fuels, including thorium dioxide, using inelastic neutron scattering and first-principles calculations. Neutron scattering measurements performed on large single crystals provide a direct measure of the phonon group velocities and lifetimes controlling lattice thermal transport. These quantities enable us to deduce mode specific contributions to thermal transport. Since the phonon scattering processes responsible for lifetime broadening involve anharmonic interactions between multiple branches, a full accounting requires accurate calculations. Density functional theory (DFT) captures the phonon dispersion curves of ThO2 and allows calculations of the anharmonic terms from which phonon lifetimes are derived. The results of these calculations are benchmarked against the inelastic neutron scattering phonon dispersion and linewidth/lifetime measurements as well as thermal transport measurements.
Proceedings Inclusion? Planned:


First-principles Modeling of High Temperature Irradiation Resistant Thermocouple (HTIR-TC) Performance and Oxidation
A Thermodynamically-consistent Model for Heat Transport in Heterogeneous Solids
An Experimentally Validated Mesoscale Model for the Effective Thermal Conductivity of U-Zr Fuels
Atmosphere Controlled Thermogravimetric Analysis as a Tool to Screen, Test and Qualify Advanced Fuels under Extreme Conditions
Connection between Thermal Conductivity Degradation and Microstructural Changes in Graphite Due to Neutron Irradiation
Defect Density and Annealing Kinetics Estimation Using Thermal Diffusivity Measurements from Transient Grating Spectroscopy
Energy Balance Investigation of Close-coupled Optimized-pressure Gas Atomization Pour-tube Design Geometry to Prevent Melt Freeze-off
Enhanced Thermal Conductivity for Sol-gel Derived Fuel Candidates
From Crystalline to Amorphous Materials: Mechanisms for Thermal Conductivity Reduction
Ion-irradiation-induced Structural Disorder and Thermal Conductivity Changes of Intermetallic Compounds
Mesoscale Modeling of the Effective Thermal Conductivity of a UO2-Mo Composite Nuclear Fuel
Multiphysics Mesoscale Modeling of Ablative Thermal Protection Systems
Non-magnetic Kondo Effect in Eelta-UZr2
Oxidation Resistance Impact of Niobium and Zirconium Additions to U3Si2
Performance of UO2 Reactor Fuel with High Thermal Conductivity Additives
Phase-dictated Thermal Conductivity Response in Carbon Systems Exposed to Ion Irradiation
Phonon Transport in ThO2 from Neutron Scattering and First-principles Computation
Theory of Non-equilibrium Thermal Transport at High Temperatures from First-principles
Thermal Analysis of Oxygen-doped Refractory High Entropy Alloys (RHEA)
Thermal and Mechanical Properties of Hafnon (HfSiO4), Theory and Experiments
Thermal Behaviors of Correlated Insulators ThO2 and SmB6
Thermal Conductivity and Heat Transport Processes of Ion Irradiated and Laser Heated Solids
Thermal Conductivity Degradation from Irradiation-induced Microstructural Defects in Single Crystal Thorium Dioxide
Thermal Gradient Effect on the Transport Properties of Helium and Intrinsic Defects in Tungsten
Thermal Resistance at a Twist Interface: Dislocation Grid and Misorientation Phonon Scattering
Thermal Stability of Metallic Multilayers with TripleJjunctions
Thermal Transport Behavior of U-50Zr at the Mesoscale: Before and After Irradiation
Thermal Transport in Irradiated ThO2: A Combined Experimental and Phonon Level Investigation
Ultra-high Lattice Thermal Conductivity and the Effect of Pressure in Superhard Hexagonal BC2N

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