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Systematic search for lithium ion conducting compounds by screening of compositions combined with atomistic simulation

: Mutter, D.; Urban, D.; Elsässer, C.


MRS advances 2 (2017), No.9, pp.483-489
ISSN: 2059-8521
Deutsche Forschungsgemeinschaft DFG
El 155/26-1
Journal Article
Fraunhofer IWM ()
chemical substitution; energy storage; simulation

Replacing 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.