Fig. 5: Comparison of interface reactions in four researched systems (Li|LPSC, Li|LPSC_Se, Li|LPSC_F, and Li|LPSC_O). | npj Computational Materials

Fig. 5: Comparison of interface reactions in four researched systems (Li|LPSC, Li|LPSC_Se, Li|LPSC_F, and Li|LPSC_O).

From: Machine-learning-accelerated mechanistic exploration of interface modification in lithium metal anode

Fig. 5

Atomic configurations of Li|LPSC (a), Li|LPSC_Se (b), Li|LPSC_F (c), and Li|LPSC_O (d) interfaces after 280 ps HAML simulations. e The quantitative comparison of interface structure similarities between initial (interfaces before relaxation and AIMD simulation) and post-simulation interface configurations (after 280 ps). f The variations in bond numbers at the interfaces during the 280 ps HAML simulations.

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