7 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…
Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO and UO
Shuxiang Zhou, Chao Jiang, Enda Xiao +6
The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a trainin…
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…