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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Seaborg Institutes: Emerging Topics in Actinide Materials and Science
Presentation Title DFT+U in Uranium Dioxide: Occupation Matrix Control and Phonons
Author(s) Shuxiang Zhou, Hao Ma, Enda Xiao, Krzysztof Gofryk, Chao Jiang, Michael E. Manley, David H. Hurley, Chris A. Marianetti
On-Site Speaker (Planned) Shuxiang Zhou
Abstract Scope UO2 remains a formidable challenge for first-principles due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+U to explore UO2 at 0K, incorporating all the aforementioned phenomena. The technical challenge is to navigate the metastable electronic states in DFT+U, which is accomplished using f-orbital occupation matrix control to search for the ground state. We find an unreported occupation matrix, in which the oxygen cage distortion of the 3k antiferromagnetic state is in excellent agreement with experiments, and both the spin-orbit coupling and the Hubbard U are critical ingredients. We demonstrate that only select phonon modes have a strong dependence on the Hubbard U, whereas magnetic ordering has only a small influence. We measure the phonon dispersion using inelastic neutron scattering, and our calculations show good agreement. The quantitative success of DFT+U warrants exploration of thermal transport within this level of theory.
Proceedings Inclusion? Planned:
Keywords Nuclear Materials, Computational Materials Science & Engineering,

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A 69Ga NMR Study of Aging in 7 at.% Ga Stabilized δ-Plutonium
A Time-of-Flight Neutron Diffraction Study of δ-phase 239PuGa Alloys at Cryogenic Temperatures
A Young's Modulus Comparison Study in Alpha and Delta Plutonium
Actinide Electrochemistry at Metal Oxide Electrodes
Actinide Radiation Chemistry and Used Nuclear Fuel Reprocessing
Actinide Science for Post Detonation Nuclear Forensic Analyses
Advancing Actinium-225 Coordination Chemistry and Chelator Development for Targeted Alpha Therapy
Clarifying the Electronic Phase Space for U-based Materials with the ThCr2Si2-type Structure
Comparison of the Electronic Transport of UN and ThN versus ThC
Design and Implementation of the Experimental Setup of The Three-Omega Method for Thermal Conductivity Measurements of Molten Actinide Salts
DFT+U in Uranium Dioxide: Occupation Matrix Control and Phonons
Dynamical System Scaling for Thermomechanical Properties of Uranium and Plutonium in Pulsed Reactor Experiments
Elucidating the Corrosion Mechanism of Commercial Ni-based Superalloys in UCl3 Containing-chloride Molten Salt Systems
Elucidating the Radiobiology of Alpha Particles in Cancer Therapy
End to End Plutonium Processing at LLNL
Enhanced Spin Orbit Coupling in the Actinides
Experimental Investigation of the U-Mo Solidus and Liquidus
From Mild Hydrothermal to High Temperature Solutions: Crystal Growth of New Uranium and Transuranium Phases
Genetic Algorithm Approach to Interpreting Pu Radiation Damage in EXAFS Data
High Energy X-Ray Characterization of Microstructure at Macroscopic Depths in Pu Alloys
How to Figure Out Local Order Against Average Order in UO2?
Hydrogen Embrittlement in Uranium: From Hydrides to Plastic Effects
Local Structure and Distribution of Impurities in Plutonium Materials for Nuclear Forensics
Magnetic and Electronic Properties of Actinides Affected by Polar Bonding
Magnetic Dichroism in Ga-stabilized d-Pu
Melting Temperature Method for Determining the Concentration of Pu-metal in PuCl3 Salt
Methodology and Density of PuCl3-NaCl Mixtures
Microstructural and Mechanical Characterization of High Burnup UO2 Fuel
Next Steps for Actinide Separations & Reprocessing
Oh, My Darling Clementine: A Contemporary Investigation of the Los Alamos Plutonium Fast Reactor
Phase Decomposition in Uranium-Molybdenum Fuels Subjected to Low Neutron Fluences
Practical Approach to Modeling the Complex Thermochemistry of Actinide-Containing Molten Salts
Pulsed Neutron Characterization of Irradiated Fuels at LANSCE
Recovery in Stabilized Delta Pu and Its Effects on Thermal Expansion
Revisiting the U-Zr Phase Diagram: A Critical Review
Structural Changes in Molten Salt Fuel and/or Waste Stream Compounds Cs2UCl6 and Cs2UO2Cl4 from Room Temperature to Melting
Superconductivity and Magnetism in Complex Actinide-based Materials
Synthesis, Characterization, and Magnetic Property Measurements of Some A2M4U6S17 (A = K, Rb, Cs; M = Pd, Pt) and Ba3MUQ6 ( M = transition metal; Q = S, Se) Compounds
The Heavy Side of Radiochemistry: Revisiting Actinide Chemistry with Tailored Macromolecules
The Path Toward Molecular Beam Epitaxy of Single Crystalline Actinide Materials
The Quest for Californium(II) and the Importance of Trail Markers from Other Transuranium Elements and Lanthanides
Thermal Stability of Alpha-phase Plutonium
Thermochemical Behavior and Microstructural Characterization of Advanced Fuels in Oxidizing and Reducing Atmospheres
Understanding Self-irradiation Damage Mechanisms in δ-Pu from First-principles
U3O8 and UO2 Microspheres Synthesized Utilizing Sol-gel Chemistry and Microfluidics for Use as Next Generation Nuclear Fuels

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