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A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs andNIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquidelectrolyte LIBs (NIBs) is constrained by several issues including thermalrunway and flammability, electrolyte leakage, and limited chemical stability.Considerable effort has been devoted toward the development of solidelectrolytes (SEs) and all-solid-state batteries, which are presumed tomitigate some of the issues of Li-metal(Na-metal) in contact with flammableliquid electrolytes. However, most SEs, such as Li$_3$PS$_4$, Li$_6$PS$_5$Cland Na$_3$PS$_4$ readily decompose against the highly reducing Li-metal andNa-metal anodes. Using first-principles calculations we elucidate the stabilityof more than 20 solid$||$solid interfaces formed between the decompositionproducts of Li$_3$PS$_4$, Li$_6$PS$_5$Cl (and Na$_3$PS$_4$) against theLi-metal (Na-metal) electrode. We suggest that the work of adhesion needed toform a hetereogenous interfaces is an important descriptor to quantify thestability of interfaces. Subsequently, we clarify the atomistic origins of theresistance to Li-ion transport at interfaces of the Li-metal anode and selecteddecomposition products (Li$_3$P, Li$_2$S} and LiCl) of SEs, via a high-fidelitymachine learned potential (MLP). Utilising an MLP enables nano-second-longmolecular dynamics simulations on `large' interface models (here with 8320atoms), but with similar accuracy to first-principles approaches. Oursimulations demonstrate that the interfaces formed between Li-metal andargyrodite (e.g., Li$_6$PS$_5$Cl) decomposition products are resistive toLi-ion transport. The implications of this study are important since binarycompounds are commonly found in the vicinity of Li(Na)-metal upon chemicaland/or electrochemical decomposition of ternary and quaternary SEs.

The Resistive Nature of Decomposing Interfaces of Solid Electrolytes with Alkali Metal Electrodes