Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation
Abstract
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.
- Authors:
-
- Jiangxi Normal Univ., Nanchang, Jiangxi (China). Dept. of Physics; Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
- Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
- Publication Date:
- Research Org.:
- Univ. of South Carolina, Columbia, SC (United States)
- Sponsoring Org.:
- USDOE Advanced Research Projects Agency - Energy (ARPA-E); National Science Foundation (NSF)
- OSTI Identifier:
- 1437308
- Grant/Contract Number:
- AR0000492
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the Electrochemical Society
- Additional Journal Information:
- Journal Volume: 163; Journal Issue: 7; Journal ID: ISSN 0013-4651
- Publisher:
- The Electrochemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 42 ENGINEERING
Citation Formats
Lei, Xueling, Wang, Jie, and Huang, Kevin. Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation. United States: N. p., 2016.
Web. doi:10.1149/2.1291607jes.
Lei, Xueling, Wang, Jie, & Huang, Kevin. Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation. United States. https://doi.org/10.1149/2.1291607jes
Lei, Xueling, Wang, Jie, and Huang, Kevin. Tue .
"Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation". United States. https://doi.org/10.1149/2.1291607jes. https://www.osti.gov/servlets/purl/1437308.
@article{osti_1437308,
title = {Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation},
author = {Lei, Xueling and Wang, Jie and Huang, Kevin},
abstractNote = {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.},
doi = {10.1149/2.1291607jes},
journal = {Journal of the Electrochemical Society},
number = 7,
volume = 163,
place = {United States},
year = {Tue May 03 00:00:00 EDT 2016},
month = {Tue May 03 00:00:00 EDT 2016}
}
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