Solid State Ionics, Volume (280), Year (2015-8) , Pages (10-17)

Title : ( Molecular dynamics simulation of lithium ion diffusion in LiCoO2 cathode material )

Authors: rasoul fallahzadeh , Nafishe Farhadian ,
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In this study, lithium ion (Li+) diffusion inside lithium cobalt oxide (LiCoO2) as a cathode material is investigated using molecular dynamics (MD) simulation. The effect of some important parameters such as voltage, Li+ content, and diffusion axis on Li+ diffusion coefficient value is explored and compared with the experimental data. The results show that Li+ diffusion coefficient in LiCoO2 material is in the order of 10-12 to 10-13 cm2/s, which is in agreement with the experimental data. Increased voltage value and decreased Li+ content raise the Li+ diffusion coefficient. In addition, the comparison of the Li+ diffusion coefficient along different axes of the crystal layer reveals that transporting lithium ions in a direction perpendicular to the layers of cathode material is more difficult than transporting them in a direction parallel to the layers. It can decrease the diffusion coefficient of Li+ by about 20 percent, especially at high voltage value and low Li+ content. But, the diffusion coefficient in both directions has the same order of magnitude, which may explain different values of Li+ diffusion coefficient in various experimental methods. Replacing Co3+ with Fe3+ for increasing the capacity and stability of cathode material may slightly diminish the values of Li+ diffusion coefficient, which is in agreement with the experimental results.

Keywords

, Lithium ion battery, Ion diffusion, LiCoO2 cathode material, MD
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@article{paperid:1049180,
author = {Fallahzadeh, Rasoul and Farhadian, Nafishe},
title = {Molecular dynamics simulation of lithium ion diffusion in LiCoO2 cathode material},
journal = {Solid State Ionics},
year = {2015},
volume = {280},
month = {August},
issn = {0167-2738},
pages = {10--17},
numpages = {7},
keywords = {Lithium ion battery; Ion diffusion; LiCoO2 cathode material; MD simulation},
}

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%0 Journal Article
%T Molecular dynamics simulation of lithium ion diffusion in LiCoO2 cathode material
%A Fallahzadeh, Rasoul
%A Farhadian, Nafishe
%J Solid State Ionics
%@ 0167-2738
%D 2015

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