6 papers
Thermal Transport in Defective Uranium Nitride: Effects of Point Defects, Anharmonicity, and Electronic Contributions
Beihan Chen, Marat Khafizov, Zilong Hua +2
The impact of point defects on thermal transport in uranium nitride (UN) is investigated using a MLIP combined with Green-Kubo (GK) and normal mode analysis (NMA) methods over 300-…
Machine learning interatomic potential for predicting the thermal properties of uranium nitride
Beihan Chen, Zilong Hua, Jennifer K. Watkins +4
We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic…
Lattice anharmonicity effects in fluorite oxide single crystals and anomalous increase in phonon lifetime in ceria at elevated temperature
Amey Khanolkar, Saqeeb Adnan, Md Minaruzzaman +6
We investigate the temperature dependence of the frequency and linewidth of the triply-degenerate T zone-centered optical phonon in flux-grown ceria and hydrothermally-synth…
Anomalous Ionic Conductivity along the Coherent 3 Grain Boundary in ThO2
Miaomiao Jin, Jilang Miao, Marat Khafizov +3
Understanding oxygen diffusion along grain boundaries (GBs) is critical for controlling ionic conductivity in oxide ceramics. GBs are typically thought to enhance ionic transport d…
Experimental Confirmation of First-Principles Thermal Conductivity in Zirconium-Doped ThO
Ella Kartika Pek, Zilong Hua, Amey Khanolkar +7
The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered…
Impact of dynamic Jahn-Teller effect on magnetic excitations, lattice vibration, and thermal conductivity in UxTh1-xO2 system
Saqeeb Adnan, Zilong Hua, Puspa Upreti +11
Vibrational and magnetic properties of single-crystal uranium-thorium dioxide (UxTh1-xO2) with a full range of 0<x<1 is investigated. Thorium dioxide is a diamagnet whose thermal p…