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

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

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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.

Original languageEnglish
Article number145502
JournalPhysical Review Letters
Volume99
Issue number14
DOIs
Publication statusPublished - 2 Oct 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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