3 papers
cond-mat.mtrl-sci2026
Turning Insulators into Accelerators: Deciphering the Interfacial Conductivity Boost in ZrO2-Li2ZrCl6 Composites through Machine Learning Molecular Dynamics Simulations
Boyuan Xu, Chen Qian, Liyi Bai +3
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their modera…
cond-mat.mtrl-sci2025
Observing Nucleation and Crystallization of Rocksalt LiF from Molten State through Molecular Dynamics Simulations with Refined Machine-Learned Force Field
Boyuan Xu, Liyi Bai, Shenzhen Xu +1
Lithium fluoride (LiF) is a critical component for stabilizing lithium metal anode and high-voltage cathodes towards the next-generation high-energy-density lithium batteries. Rece…
cond-mat.mtrl-sci2025
Structural and transport properties of LiTFSI/G3 electrolyte with machine-learned molecular dynamics
Chenyang Cao, Liyi Bai, Shuo Cao +4
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transpo…