An Atomistic Study of Reactivity in Solid State Electrolyte Interphase Formation for Li/Li₇P₃S₁₁

We employ machine-learned interatomic potentials (MLIPs) to perform large-scale molecular dynamics simulations of solid-electrolyte interphase (SEI) formation at the Li metal/Li₇P₃S₁₁ interface. By sampling reactive trajectories beyond the reach of ab initio methods, we identify key decomposition products, interfacial reaction mechanisms, and the thermodynamic driving forces governing SEI growth in sulfide-based solid-state batteries.

Recommended citation: Li, B., Karan, V., Kaplan, A.D., Wen, M., Persson, K.A. (2025). "An Atomistic Study of Reactivity in Solid State Electrolyte Interphase Formation for Li/Li₇P₃S₁₁." The Journal of Physical Chemistry C. Accepted.
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