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Meeting MS&T22: Materials Science & Technology
Symposium Ceramics for a New Generation of Nuclear Energy Systems and Applications
Presentation Title Modeling Vibrational Modes in Raman Spectra of ThO2
Author(s) Saqeeb Adnan, Joshua Ferrigno, Erika Nosal, Chao Jiang, Marat Khafizov
On-Site Speaker (Planned) Saqeeb Adnan
Abstract Scope Vibrational properties are key to understanding thermal transport in thorium dioxide (ThO2). Raman spectroscopy provides a convenient approach to characterize selected vibrational modes in fluorite oxides. While analysis of Raman spectra of the irradiated fluorite oxides is becoming a common characterization tool, the origin of the irradiation-induced defect peaks remains controversial. We present a first-principles calculation based on defect symmetry to isolate the contribution of different defects to experimentally observed Raman peaks. The analysis focuses on isolating specific atomic bonds contributing to the emergence of the Raman peaks. In particular, the Longitudinal Optical (LO) peak, that has been commonly attributed to the presence of oxygen vacancy is assigned to a stretching motion of the O-O bond nearest to the vacancy site. This Raman peak analysis provides better insight into the origin of the different vibrational modes and opens up possibilities for the validation of microstructure evolution models in irradiated fluorites.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Physics-Based Cluster Dynamics Model of Radiation-Enhanced Growth of Oxides
Additive Manufacturing of Ceramics for Nuclear Applications
Bismuth Loaded Carbon Foam as an Effective Radio Iodine Sorbent
Characterization of Radiation Effects in Ceramics with Spallation Neutron Probes
Characterizing Effects of Aging Bismuth Laden Sorbents in NOx Atmosphere for Radioiodine Capture
Cluster Dynamics Simulations of Point Defects and Fission Gas Evolution in Irradiated Ceramic Nuclear Fuels
Comparison of ZrC-TZM Mechanical and Structural Properties Before and After Extended Carbon Exposure
Corrosion of SiC in Molten Salt and Liquid Lead
Development of Novel TRU-containing Ceramics for Nuclear Waste Immobilization
Environmental Degradation of Ceramic Materials in Nuclear Energy Systems
Fabrication and Properties of Sintered Yttrium Hydride
Integration of Nuclear Fuel and Embedded Sensors within Additively Manufactured SiC Components
J-1: Development and Characterization of Ga/Ta Doped Li7La3Zr2O12 for Direct LiT Electrolysis
J-2: Evaluation of In-Flow Mechanical Robustness of Metal-Functionalized Porous Silica Materials
Microstructural Evolution in Ceramic Nuclear Fuels and their Surrogates under Irradiation
Modeling Vibrational Modes in Raman Spectra of ThO2
Phonon Broadening in High Entropy Ceramic Carbide
Radiation Damage of Ion-irradiated High Entropy Ceramics
Radiation Effects in Single-crystal High-entropy Oxides
SiC Oxidation and Irradiation Resistance in Advanced Nuclear Reactor TRISO Fuel
Single Component Variations in Glass Ceramic Waste Forms
Sulfur Retention of Low Activity Waste Glasses
Synthesis and Characterization of Super Occluded LiCl-KCl in Zeolite-4A as a Chloride Salt Waste Form Intermediate

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