2 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
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…