Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: Atomistic models

Islam, Mazharul M.; Bredow, Thomas; Indris, Sylvio; Heitjans, Paul

Original version

Islam, M.M.; Bredow, T.; Indris, S.; Heitjans, P.: Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: Atomistic models. In: Physical Review Letters 99 (2007), Nr. 14, 145502. DOI: https://doi.org/10.1103/PhysRevLett.99.145502

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To cite the version in the repository, please use this identifier: https://doi.org/10.15488/2251

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Abstract:
A theoretical investigation at density-functional level of Li ion conduction at the interfaces in Li2O:B2O3 nanocomposites is presented. The structural disorder at the Li2O(111):B2O3(001) interface leads to reduced defect formation energies for Li vacancies and Frenkel defects compared to Li2O surfaces. The average activation energy for Li+ diffusion in the interface region is in the range of the values for Li2O. It is therefore concluded that the enhanced Li conductivity of Li2O:B2O3 nanocomposites is mainly due to the increased defect concentration. © 2007 The American Physical Society.
License of this version:	Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden.
Publication type:	Article
Publishing status:	publishedVersion
Publication date:	2007
Keywords english:	Boron, Diffusion, Electric conductivity, Ions, Lithium compounds, Atomistic models, Density functional levels, Frenkelm defects, Reduced defect formation energies, Nanocomposites
DDC:	530 \| Physik