In situ/operando observation and phase field simulation of lithium dendrite: Progress and prospects

Lithium metal batteries (LMBs) represent a promising solution for next-generation energy storage due to their high energy density, but the growth of lithium dendrites presents significant challenges to their performance and safety. This review provides a comprehensive overview of the mechanisms behind lithium dendrite formation and the role of in situ/operando observation and phase field simulation in understanding and mitigating this issue. The key driving factors of dendrite growth, such as lithium-ion flux heterogeneity, surface defects, and localized stress, are explored through advanced experimental techniques, which enable real-time visualization of dendrite nucleation and growth dynamics. Complementarily, phase field simulations provide insights into subsurface and temporal evolution of dendrites by modeling thermodynamic and kinetic processes, while machine learning techniques optimize simulation accuracy through data-driven parameter refinement. The integration of experimental observations with simulation models holds great potential in improving understanding and predictive capabilities. Despite ongoing progress, challenges remain in resolving technical limitations in observation techniques, improving computational efficiency, and fostering interdisciplinary collaboration. This review highlights the synergy between experimental and computational strategies in advancing the development of LMBs and calls for continued research to overcome existing hurdles and unlock the full potential of lithium metal anodes.