Publication date: 15th December 2025
Ag has garnered significant interest as an anode material for advanced Li batteries due to its ability to promote stable Li plating, particularly in all-solid-state battery systems. Nevertheless, the fundamental mechanisms responsible for this stable cycling behavior remain elusive. Here, we adopted atomistic simulations—combining density functional theory with machine-learning–potential molecular dynamics—to elucidate how Li transport kinetics regulate Li plating behavior within the Li–Ag alloy. Our calculations reveal that Li–Ag alloys exhibit pronounced Li surface diffusion characteristics that facilitate smooth, flat Li plating. However, bulk diffusion can be markedly sluggish, rendering the phase transformation kinetically limited. As a result, the phase transition is predominantly governed by the thermodynamic driving force, together with the more facile Li mobility within the amorphous phase. This kinetically moderated phase evolution prevents local Li build-up and maintains spatially uniform plating. Taken together, these insights underscore the essential balance between bulk and surface Li transport, providing guiding principles for the rational design of stable alloy-type Li anodes.
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