48 citations · 137 across the 15 of their papers we have counts for
8 papers · 1 filter
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…
The underestimation of high pressure in DFT+ simulation for the wide range cold-pressure of lanthanide metals
Yue-Chao Wang, Bei-Lei Liu, Yu Liu +7
Density functional theory plus (DFT+) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. Howeve…
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…
Equation of state for shock-compressed porous molybdenum from first-principles mean-field potential calculations
Qili Zhang, Ping Zhang, Gongmu Zhang +1
The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the fir…
Mean-field potential calculations of high-pressure equation of state for shock-compressed BeO
Qili Zhang, Ping Zhang, Haifeng Song +1
A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat cap…