Email RIS file
Bookmark
Report an Issue

Fast Li-Ion Transport in Amorphous Li<sub>2</sub>Si<sub>2</sub>O<sub>5</sub> [electronic resource] : An Ab Initio Molecular Dynamics Simulation

Published
Washington, D.C. : United States. Dept. of Energy, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages A1,401-A1,407 : digital, PDF file
Additional Creators
United States. Department of Energy, National Science Foundation (U.S.), and United States. Department of Energy. Office of Scientific and Technical Information
Access Online

Availability

I Want It
I Want It

Finding items...

Restrictions on Access
Free-to-read Unrestricted online access
Summary
The present study reports an ab-initio molecular dynamics (AIMD) simulation of ionic diffusion in the amorphous Li2Si2O5 in a temperature range of 573–823 K. The results show that the amorphous Li2Si2O5 is primarily a Li+ conductor with negligible O2- and Si4+ contributions. The obtained activation energy of 0.47 eV for Li+ diffusion is higher than Na+ in the analogue amorphous Na2Si2O5, but close to other types of Li+ conductors. The predicted Li+ conductivity is on the order of 10-2 S·cm-1 at 623–823 K. Our simulations also reveal that Li+ in the amorphous Li2Si2O5 diffuses via a hopping mechanism between the nearest sites in the channels formed by two adjacent SiO4 layers.
Report Numbers
E 1.99:1437308
Subject(s)
Note
Published through SciTech Connect.
05/03/2016.
Journal of the Electrochemical Society 163 7 ISSN 0013-4651 AM
Xueling Lei; Jie Wang; Kevin Huang.
Univ. of South Carolina, Columbia, SC (United States)
Funding Information
AR0000492
View MARC record | catkey: 24044791