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<p>Microstructures serve as the fundamental energy-storage units, and understanding their mechano-electrochemical evolution is critical for achieving high performance, high efficiency, and long lifespan. This study employs molecular dynamics theory, utilizing Large-scale Atomic/Molecular Massively Parallel Simulator software and the Reactive force field, to visualize the lithium insertion process in graphite at the atomic scale. The nonlinear evolution of key parameters, including three-dimensional strain, fracture strength, total energy, and diffusion coefficients during ion insertion, migration, and aggregation is analyzed. The results show that with increasing lithium concentration, the total energy of the system decreases gradually, while the diffusion capability is significantly reduced; the three-dimensional strain of the microstructure exhibits anisotropy, with slow in-plane expansion and abrupt interlayer dilation, accompanied by a pronounced decrease in fracture strength and ductility of the staged structures. Based on that, this study further discusses the synergistic and bidirectional coupling effects between electrochemical evolution and mechanical response: higher lithium concentration causes energy reduction, diffusion limitation, and mechanical degradation, while structural deformation and mechanical degradation in turn restrict ion migration pathways. These findings reveal the intrinsic correlations among phase transitions, structural evolution, and performance degradation. This study provides kinetic insights into electrochemical reactions and ion diffusion behavior during graphite electrode charging and discharging, offering a valuable reference for future battery material design and optimization.</p>

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Microstructure Dynamic Evolution and Coupling Analysis of Graphite Electrode during the Lithiation Process

  • 期刊论文

  • 发表日期：

    2025年12月3日

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  • Puheng Sun,
  • Haimei Xie,
  • Changyi Hong,
  • Qian Zhang,
  • Yilan Kang

摘要

Microstructures serve as the fundamental energy-storage units, and understanding their mechano-electrochemical evolution is critical for achieving high performance, high efficiency, and long lifespan. This study employs molecular dynamics theory, utilizing Large-scale Atomic/Molecular Massively Parallel Simulator software and the Reactive force field, to visualize the lithium insertion process in graphite at the atomic scale. The nonlinear evolution of key parameters, including three-dimensional strain, fracture strength, total energy, and diffusion coefficients during ion insertion, migration, and aggregation is analyzed. The results show that with increasing lithium concentration, the total energy of the system decreases gradually, while the diffusion capability is significantly reduced; the three-dimensional strain of the microstructure exhibits anisotropy, with slow in-plane expansion and abrupt interlayer dilation, accompanied by a pronounced decrease in fracture strength and ductility of the staged structures. Based on that, this study further discusses the synergistic and bidirectional coupling effects between electrochemical evolution and mechanical response: higher lithium concentration causes energy reduction, diffusion limitation, and mechanical degradation, while structural deformation and mechanical degradation in turn restrict ion migration pathways. These findings reveal the intrinsic correlations among phase transitions, structural evolution, and performance degradation. This study provides kinetic insights into electrochemical reactions and ion diffusion behavior during graphite electrode charging and discharging, offering a valuable reference for future battery material design and optimization.