title: 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.
authors.affiliation: Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts 02142, USA.
authors.forename: Boris
authors.initials: B
authors.lastname: Kozinsky
authors.affiliation: Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts 02142, USA.
authors.forename: Sneha A
authors.initials: SA
authors.lastname: Akhade
authors.affiliation: Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany and Unité Matériaux et Transformations, Bât. C6, Université de Lille 1, 59655 Villeneuve dAscq, France.
authors.forename: Pierre
authors.initials: P
authors.lastname: Hirel
authors.affiliation: Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany.
authors.forename: Adham
authors.initials: A
authors.lastname: Hashibon
authors.affiliation: Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Elsässer
authors.affiliation: Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts 02142, USA.
authors.forename: Prateek
authors.initials: P
authors.lastname: Mehta
authors.affiliation: Robert Bosch GmbH, Corporate Sector Research and Advance Engineering, Robert-Bosch-Platz 1, 70839 Gerlingen-Schillerhöhe, Germany.
authors.forename: Alan
authors.initials: A
authors.lastname: Logeat
authors.affiliation: Robert Bosch GmbH, Corporate Sector Research and Advance Engineering, Robert-Bosch-Platz 1, 70839 Gerlingen-Schillerhöhe, Germany.
authors.forename: Ulrich
authors.initials: U
authors.lastname: Eisele