One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor

In the recently developed ultrafast Li-ion conductor, Li10GeP2S12, our ab initio and molecular dynamics simulations have revealed a unique Li ion transport mechanism. The Li ions are discovered to migrate in a highly correlated fashion, stemming from the large Coulombic interaction between the mobile ions. The stringlike cooperative ionic motion is found to entail a rather low energy barrier, contributing to the unusually high ionic conductivity of this solid-state electrolyte. Such a collective migration mechanism may also be operative in other Li-ion battery electrolytes with high concentrations of mobile Li ions.