Bo Sun

most citedFirst-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

48 citations · 59 across the 2 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

3 papers · 1 filter

cond-mat.mtrl-sci2019

First-Principles Study of Hydrogen Behaviors in $α$ -Pu $_{2}$ O $_{3}$

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…

cond-mat.mtrl-sci2012★ 11 cited

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) + $U$ study of the energetics of charged and neutral oxygen defects in both PuO $_{2}$ and $α$ -Pu $_{2}$ O $_{3}$ , and present…

cond-mat.mtrl-sci2012★ 48 cited

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…

First-Principles Study of Hydrogen Behaviors in α-Pu2​O3​

The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from DFT+U calculations

First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

First-Principles Study of Hydrogen Behaviors in $α$ -Pu $_{2}$ O $_{3}$