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

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

doi:10.1103/PhysRevLett.99.145502

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

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

25 Citations (SciVal)

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.

Original language	English
Article number	145502
Journal	Physical Review Letters
Volume	99
Issue number	14
DOIs	https://doi.org/10.1103/PhysRevLett.99.145502
Publication status	Published - 2 Oct 2007

ASJC Scopus subject areas

General Physics and Astronomy

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10.1103/PhysRevLett.99.145502

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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.",

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AU - Indris, Sylvio

AU - Heitjans, Paul

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

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