Qili Zhang

activity

20072025

collaborators

4 papers

cond-mat.mtrl-sci2025

The chemisorption thermodynamics of O $_{2}$ and H $_{2}$ O on AFM UO $_{2}$ surfaces unraveled by DFT+U-D3 study

Yang Huang, Le Zhang, Hefei Ji +5

Unraveling the adsorption mechanism and thermodynamics of O $_{2}$ and H $_{2}$ O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the…

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-sci2007

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…

cond-mat.mtrl-sci2007

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…

The chemisorption thermodynamics of O2​ and H2​O on AFM UO2​ surfaces unraveled by DFT+U-D3 study

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

Equation of state for shock-compressed porous molybdenum from first-principles mean-field potential calculations

Mean-field potential calculations of high-pressure equation of state for shock-compressed BeO

The chemisorption thermodynamics of O $_{2}$ and H $_{2}$ O on AFM UO $_{2}$ surfaces unraveled by DFT+U-D3 study

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