Coupling of Cation and Anion Dynamics in Solid Electrolytes Revealed by Virtual Isotopic Substitution Molecular Dynamics

Xintian Wang, Andrew L. Goodwin, Theodosios Famprikis

We characterise the interplay between cation-translational and anion-rotational dynamics on the model system $\hat{\mathrm{I}}\pm \text{-}\mathrm{L}{\mathrm{i}}_2\mathrm{S}{\mathrm{O}}_4$ through virtual isotopic substitution mole…