Lithium dendrite growth modeling under electrode surface morphology control

Lithium metal is widely regarded as the most ideal anode material for constructing next-generation high-energy-density batteries due to its extremely high theoretical specific capacity and lowest electrochemical potential, targeting applications such as electric vehicles, large-scale energy storage power plants, and portable electronic devices. However, lithium metal anodes are prone to uncontrolled growth of lithium dendrites during charging and discharging, which not only leads to a decrease in coulombic efficiency and a decline in cycle life but may also pierce the separator, causing internal short circuits and thermal runaway, thereby severely threatening battery safety. In this paper, taking electrode surface morphology as the entry point, we systematically analyzed the influence of composite morphology composed of roughness and typical defects on dendrite growth, and revealed the positive feedback mechanism between electrode morphology, electric field distribution, and concentration field. Based on this, a Monte Carlo method is introduced to establish a multi-physics coupling model, quantitatively characterizing the effects of electric field directionality, thermally activated migration probability, and concentration gradients on dendrite growth rate and morphology evolution. Simulation results indicate that high-curvature defects significantly enhance the tip electric field and local ion migration rate, thereby accelerating dendrite formation; however, by optimizing electrode morphology, homogenizing electric field distribution, and improving ion transport properties, dendrite nucleation can be effectively suppressed. The findings of this study provide a theoretical basis and parameterization guidance for elucidating the mechanisms of lithium dendrite growth and designing suppression strategies, holding significant implications for enhancing the safety and lifespan of novel high-energy-density energy storage systems.