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Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation

Published online by Cambridge University Press:  05 January 2017

Daniel Mutter ,
Daniel F. Urban  and
Christian Elsässer
Daniel Mutter
Affiliation:
Freiburg Materials Research Center (FMF), Albert-Ludwigs-Universität Freiburg, Stefan- Meier-Str. 21, 79104 Freiburg, Germany Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany
Daniel F. Urban
Affiliation:
Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany
Christian Elsässer*
Affiliation:
Freiburg Materials Research Center (FMF), Albert-Ludwigs-Universität Freiburg, Stefan- Meier-Str. 21, 79104 Freiburg, Germany Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany
*
*(Email: christian.elsaesser@iwm.fraunhofer.de)
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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.

Keywords

chemical substitutionenergy storagesimulation
Type
Articles
Information
MRS Advances , Volume 2 , Issue 9: Theory, Characterization and Modeling , 2017 , pp. 483 - 489
Copyright
Copyright © Materials Research Society 2017 

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