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  4. Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes
 
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2016
Journal Article
Titel

Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes

Abstract
We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-ion electrolytes. We identify new ordered phases and order-disorder phase transitions that are relevant for conductivity optimization. Ionic transport in this materials family is controlled by the frustration of the Li sublattice caused by incommensurability with the host structure at noninteger Li concentrations, while ordered phases explain regions of sharply lower conductivity. Disorder is therefore predicted to be optimal for ionic transport in this and other conductor families with strong Li interaction.
Author(s)
Kozinsky, B.
Akhade, S.A.
Hirel, P.
Hashibon, A.
Elsässer, C.
Mehta, P.
Logeat, A.
Eisele, U.
Zeitschrift
Physical review letters
Funder
Bundesministerium für Bildung und Forschung BMBF (Deutschland)
Thumbnail Image
DOI
10.1103/PhysRevLett.116.055901
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Language
English
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Fraunhofer-Institut für Werkstoffmechanik IWM
Tags
  • lithium solid electro...

  • lithium garnet

  • density functional th...

  • molecular dynamics (M...

  • activation energy

  • Li7La3Zr2O12

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