10 citations · 23 across the 10 of their papers we have counts for
11 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-…
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…
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…
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…
Phonon modal analysis of thermal transport in ThO2 with point defects using equilibrium molecular dynamics
Beihan Chen, Linu Malakkal, Marat Khafizov +2
Defects can significantly degrade the thermal conductivity of ThO2, an advanced nuclear fuel material as well as a surrogate for other fluorite-structured materials. We investigate…
Phonon thermal transport in UO via self-consistent perturbation theory
Shuxiang Zhou, Enda Xiao, Hao Ma +5
Computing thermal transport from first-principles in UO is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to comp…
Extended defects-enhanced oxygen diffusion in ThO2
Miaomiao Jin, Jilang Miao, Beihan Chen +3
Oxygen self-diffusion is key to understanding stoichiometry and defect structures in oxide nuclear fuels. Experimentally, low activation-barrier oxygen migration was found in ThO$_…
Optical pulse induced ultrafast antiferrodistortive transition in SrTiO3
Saqeeb Adnan, Amey Khanolkar, Shuxiang Zhou +2
The ultrafast dynamics of the antiferrodistortive (AFD) phase transition in perovskite SrTiO3 is monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, w…
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…