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  4. Systematic search for lithium ion conducting compounds by screening of compositions combined with atomistic simulation
 
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2017
Journal Article
Titel

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

Abstract
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.
Author(s)
Mutter, D.
Fraunhofer-Institut für Werkstoffmechanik IWM
Urban, D.
Fraunhofer-Institut für Werkstoffmechanik IWM
Elsässer, C.
Fraunhofer-Institut für Werkstoffmechanik IWM
Zeitschrift
MRS advances
Funder
Deutsche Forschungsgemeinschaft DFG
Thumbnail Image
DOI
10.1557/adv.2016.673
Language
English
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Fraunhofer-Institut für Werkstoffmechanik IWM
Tags
  • chemical substitution...

  • energy storage

  • simulation

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