Coupling between grain boundaries and anion chemistry in argyrodites

Ascertain how grain boundaries couple with anion chemistry—specifically Cl/S anion disorder and halide substitution (Cl, Br, I)—to influence Li+ transport in argyrodite Li6PS5X solid electrolytes.

Background

Anion chemistry is a key determinant of Li+ transport in argyrodite Li6PS5X, with both site disorder and halide substitution known to affect bulk diffusion. However, the interplay between these chemical factors and grain-boundary transport has not been clearly established.

The paper investigates this coupling using molecular dynamics and finite-element simulations, but explicitly notes the broader uncertainty as a motivating open question.