Chemistry of Materials • Vol 35 • No 15
Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields
July 2023 • Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh
Superionic conductors have great potential as solid-stateelectrolytes,but the physics of type-II superionic transitions remains elusive.In this study, we employed molecular dynamics simulations, using machinelearning force fields, to investigate the type-II superionic phasetransition in & alpha;-Li3N. We characterized Li3N above and below the superionic phase transition by calculatingthe heat capacity, Li+ ion self-diffusion coefficient,and Li defect concentrations as functions of temperature. Our findings…