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

Access to Document

10.1103/PhysRevLett.99.145502

Cite this

@article{9064b1f80be342d7b062147a6df225b1,

title = "Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: Atomistic models",

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.",

author = "Islam, \{Mazharul M.\} and Thomas Bredow and Sylvio Indris and Paul Heitjans",

year = "2007",

month = oct,

day = "2",

doi = "10.1103/PhysRevLett.99.145502",

language = "English",

volume = "99",

journal = "Physical Review Letters",

issn = "0031-9007",

publisher = "American Physical Society",

number = "14",

}

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

SN - 0031-9007

VL - 99

JO - Physical Review Letters

JF - Physical Review Letters

IS - 14

M1 - 145502

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this