48 citations · 84 across the 6 of their papers we have counts for
6 papers
The chemisorption thermodynamics of O and HO on AFM UO surfaces unraveled by DFT+U-D3 study
Yang Huang, Le Zhang, Hefei Ji +5
Unraveling the adsorption mechanism and thermodynamics of O and HO on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the…
Phase-field simulations of the effect of temperature and interface for zirconium $δ\mbox{-}$hydrides
Zi-Hang Chen, Jie Sheng, Yu Liu +8
Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic gr…
First-Principles Study of Hydrogen Behaviors in -PuO
Le Zhang, Bo Sun, Qili Zhang +3
The in-depth understanding of hydrogen permeation through plutonium-oxide overlayers is the prerequisite to evaluate the complex hydriding induction period of Pu. In this work, the…
The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U
Bo Sun, Haifeng Liu, Haifeng Song +4
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H impingem…
The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from DFT+U calculations
Bo Sun, Haifeng Liu, Haifeng Song +4
We report a comprehensive density functional theory (DFT) + study of the energetics of charged and neutral oxygen defects in both PuO and -PuO, and present…
First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
Bo Sun, Haifeng Liu, Haifeng Song +4
The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order o…