Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: atomistic models.
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.
Islam
Mazharul M
MM
Applied Centre for Structural and Synchrotron Studies, University of South Australia, Mawson Lakes Campus, Mawson Lakes, Adelaide, SA, Australia.
Bredow
Thomas
T
Indris
Sylvio
S
Heitjans
Paul
P