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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…
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…
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…
Intrinsic ferroelectric switching in two-dimension -InSe
Liyi Bai, Changming Ke, Zhongshen Luo +3
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D fer…