3 papers
cond-mat.mtrl-sci2026
Influence of Exchange-Correlation Functionals and Neural Network Architectures on Li-Ion Conductivity in Solid-State Electrolyte from Molecular Dynamics Simulations with Machine-Learning Force Fields
Zicun Li, Huanjing Gong, Ruijuan Xiao +1
With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-princip…
physics.chem-ph2025
Gas-solid Reaction Dynamics on LiPSCl Surfaces: A Case Study of the Influence of CO and CO/O Atmospheres Using AIMD and MLFF Simulations
Zicun Li, Xinguo Ren, Jinbin Li +2
In recent years, rapid progress has been made in solid-state lithium batteries. Among various technologies, coating the surface of electrodes or electrolytes has proven to be an ef…
cond-mat.mtrl-sci2024
Mechanistic Insights into Temperature Effects for Ionic Conductivity in Li6PS5Cl
Zicun Li, Jianxing Huang, Xinguo Ren +3
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable ins…