Details
| Original language | English |
|---|---|
| Article number | 145502 |
| Journal | Physical review letters |
| Volume | 99 |
| Issue number | 14 |
| Publication status | Published - 2 Oct 2007 |
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
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In: Physical review letters, Vol. 99, No. 14, 145502, 02.10.2007.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites
T2 - Atomistic models
AU - Islam, Mazharul M.
AU - Bredow, Thomas
AU - Indris, Sylvio
AU - Heitjans, Paul
PY - 2007/10/2
Y1 - 2007/10/2
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34948882687&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.99.145502
DO - 10.1103/PhysRevLett.99.145502
M3 - Article
AN - SCOPUS:34948882687
VL - 99
JO - Physical review letters
JF - Physical review letters
SN - 0031-9007
IS - 14
M1 - 145502
ER -