1 citations · 1 across the 9 of their papers we have counts for
10 papers
Design principles for amorphous solid-state electrolytes
Qifan Yang, Xiao Fu, Xuhe Gong +5
Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship…
Accelerating Amorphous Alloy Discovery: Data-Driven Property Prediction via General-Purpose Machine Learning Interatomic Potential
Xuhe Gong, Hengbo Zhao, Xiao Fu +6
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic st…
Revealing the Staging Structural Evolution and Li (De)Intercalation Kinetics in Graphite Anodes via Machine Learning Potential
Liqi Wang, Xuhe Gong, Zicun Li +2
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries…
High-Throughput NEB for Li-Ion Conductor Discovery via Fine-Tuned CHGNet Potential
Jingchen Lian, Xiao Fu, Xuhe Gong +2
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecula…
High-Entropy Solid Electrolytes Discovery: A Dual-Stage Machine Learning Framework Bridging Atomic Configurations and Ionic Transport Properties
Xiao Fu, Jing Xu, Qifan Yang +6
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. O…
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…
LiMnS and LiSiS as a pair of all-electrochem-active electrode and solid-state electrolyte with chemical compatibility and low interface resistance
Qifan Yang, Jing Xu, Xiao Fu +6
In solid-state batteries (SSBs), improving the physical contact at the electrode-electrolyte interface is essential for achieving better performance and durability. On the one hand…
Isolated anions induced high ionic conductivity
Qifan Yang, Jing Xu, Yuqi Wang +3
One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery…
Efficient Learning Strategy for Predicting Glass Forming Ability in Imbalanced Datasets of Bulk Metallic Glasses
Xuhe Gong, Jiazi Bi, Xiaobin Liu +4
The prediction of glass forming ability (GFA) and various properties in bulk metallic glasses (BMGs) pose a challenge due to the unique disordered atomic structure in this type of…
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…