31 citations · 70 across the 8 of their papers we have counts for
8 papers
Barrierless Water Dissociation on Rare-Earth Sesquioxide Surfaces from First Principles
Shuxiang Zhou, Jay A. LaVerne, Hanna Hlushko
Water dissociation on metal oxide surfaces is a key elementary step in heterogeneous catalysis, photocatalysis, and radiation chemistry, yet its mechanistic details on rare-earth (…
Xenon-metal pair formation in UO2 investigated using DFT+U
Linu Malakkal, Shuxiang Zhou, Himani Mishra +4
A recent experimental study on a spent uranium dioxide (UO2) fuel sample from Belgium Reactor 3 (BR3) identified a unique pair structure formed by the noble metal phase (NMP) and f…
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…
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…
First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
Linu Malakkal, Ankita Katre, Shuxiang Zhou +4
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pi…
Capturing the ground state of uranium dioxide from first principles: crystal distortion, magnetic structure, and phonons
Shuxiang Zhou, Hao Ma, Enda Xiao +5
Uranium dioxide (UO) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, an…
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…
Combined ab initio and empirical model of the thermal conductivity of uranium, uranium-zirconium, and uranium-molybdenum
Shuxiang Zhou, Ryan Jacobs, Wei Xie +3
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based mo…