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Title: Fast Li-Ion Transport in Amorphous Li 2Si 2O 5: An Ab Initio Molecular Dynamics Simulation

The present study reports an ab-initio molecular dynamics (AIMD) simulation of ionic diffusion in the amorphous Li 2Si 2O 5 in a temperature range of 573–823 K. The results show that the amorphous Li 2Si 2O 5 is primarily a Li + conductor with negligible O 2- and Si 4+ contributions. The obtained activation energy of 0.47 eV for Li + diffusion is higher than Na + in the analogue amorphous Na 2Si 2O 5, 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 Li 2Si 2O 5 diffuses via a hopping mechanism between the nearest sites in the channels formed by two adjacent SiO 4 layers.
Authors:
 [1] ;  [2] ;  [2]
  1. Jiangxi Normal Univ., Nanchang, Jiangxi (China). Dept. of Physics; Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
  2. Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
Publication Date:
Grant/Contract Number:
AR0000492
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
Research Org:
Univ. of South Carolina, Columbia, SC (United States)
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 42 ENGINEERING
OSTI Identifier:
1437308

Lei, Xueling, Wang, Jie, and Huang, Kevin. Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation. United States: N. p., 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. doi:10.1149/2.1291607jes.
Lei, Xueling, Wang, Jie, and Huang, Kevin. 2016. "Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation". United States. doi: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 = {2016},
month = {5}
}