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The use of solid-state electrolytes to provide safer, next-generationrechargeable batteries is becoming more feasible as new materials with greaterstability and higher ionic diffusion coefficients are designed. However,accurate determination of diffusion coefficients in solids is problematic andreliable calculations are highly sought-after. In this paper we comparediffusion coefficients calculated using nonequilibrium and equilibrium abinitio molecular dynamics simulations for highly diffusive solid-stateelectrolytes for the first time, to demonstrate the accuracy that can beobtained. Moreover, we show that ab initio nonequilibrium molecular dynamicscan be used to determine diffusion coefficients when the diffusion is too slowfor it to be feasible to obtain them using ab initio equilibrium simulations.Thereby, using ab initio nonequilibrium molecular dynamics simulations we areable to obtain accurate estimates of the diffusion coefficients of Li ions inLi$_6$PS$_5$Cl and Li$_5$PS$_4$Cl$_2$, two promising electrolytes forall-solid-state batteries. Furthermore, these calculations show that thediffusion coefficient of lithium ions in Li$_5$PS$_4$Cl$_2$ is higher than manyother potential all-solid-state electrolytes, making it promising for futuretechnologies. The reasons for variation in conductivities determined usingcomputational and experimental methods are also discussed. It is demonstratedthat small degrees of disorder and vacancies can result in orders of magnitudedifferences in diffusivities of Li ions in Li$_6$PS$_5$Cl, and these factorsare likely to contribute to inconsistencies observed in experimentally reportedvalues. Notably, the introduction of Li-vacancies and disorder can enhance theionic conductivity of Li$_6$PS$_5$Cl.

Diffusion of Lithium Ions in Lithium-Argyrodite Solid-State Electrolytes from Equilibrium and Nonequilibrium Molecular Dynamics Simulations