Mutter, D.D.MutterUrban, D.D.UrbanElsässer, C.C.Elsässer2022-03-052022-03-052017https://publica.fraunhofer.de/handle/publica/25026210.1557/adv.2016.673Replacing liquid by solid state electrolytes has the potential to significantly improve current Li ion batteries concerning performance and safety. The material class NZP, based on the compound NaZr2(PO4)3, exhibits a structural framework suitable for ionic conduction. In this work, a systematic compositional screening and simulation approach, combining classical molecular-dynamics, first-principles calculations, and structural analysis was applied, with which a set of new Li ion conducting NZP compounds could be identified.enchemical substitutionenergy storagesimulationjournal article