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Main Title: Diffusion pathways and activation energies in crystalline lithium-ion conductors
Author(s): Wiedemann, Dennis
Islam, Mazharul M.
Bredow, Thomas
Lerch, Martin
Type: Article
Language Code: en
Abstract: Geometric information about ion migration (diffusion pathways) and knowledge about the associated energy landscape (migration activation barriers) are essential cornerstones for a comprehensive understanding of lithium transport in solids. Although many lithium-ion conductors are discussed, developed, and already used as energy-storage materials, fundamental knowledge is often still lacking. In this microreview, we give an introduction to the experimental and computational methods used in our subproject within the research unit FOR 1277, “Mobility of Lithium Ions in Solids (molife)”. These comprise, amongst others, neutron diffraction, topological analyses (procrystal-void analysis and Voronoi–Dirichlet partitioning), examination of scattering-length density maps reconstructed via maximum-entropy methods (MEM), analysis of probability-density functions (PDFs) and one-particle potentials (OPPs), as well as climbing-image nudged-elastic-band (cNEB) computations at density-functional theory (DFT) level. The results of our studies using these approaches on ternary lithium oxides and sulfides with different conduction characteristics (fast/slow) and dimensionalities (one-/two-/three-dimensional) are summarized, focusing on the close orbit of the research unit. Not only did the investigations elucidate the lithium-diffusion pathways and migration activation energies in the studied compounds, but we also established a versatile set of methods for the evaluation of data of differing quality.
Issue Date: 2017
Date Available: 17-Jul-2017
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Subject(s): minimum-energy path
neutron diffraction
nudged-elastic-band method
pathway dimensionality
ternary chalcogenides
Sponsor/Funder: DFG, FOR 1277, Mobilität von Lithiumionen in Festkörpern (molife)
Journal Title: Zeitschrift für physikalische Chemie
Publisher: De Gruyter
Publisher Place: Berlin
Volume: 231
Issue: 7-8
Publisher DOI: 10.1515/zpch-2016-0918
Page Start: 1279
Page End: 1302
EISSN: 2196-7156
ISSN: 0942-9352
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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