Electrode-Electrolyte Interface for Solid State Li-Ion Batteries: Point Defects and Mechanical Strain

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Electrode-Electrolyte Interface for Solid State Li-Ion Batteries: Point Defects and Mechanical Strain

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Title: Electrode-Electrolyte Interface for Solid State Li-Ion Batteries: Point Defects and Mechanical Strain
Author(s):
Santosh, KC;
Longo, Roberto C.;
Xiong, Ka;
Cho, Kyeongjae
Item Type: article
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Abstract: In this work, we present an ab-initio investigation of point defects in solid electrolyte γ-Li₃PO₄ and in negative electrode-electrolyte interface (Li/γ-Li₃PO₄). Our results on Li defects on γ-Li₃PO₄ exhibit that Li interstitial defects dominate over vacancy defects, and that Li vacancy-interstitial pair defect formation energy in-the-interface is comparable to the sum of-Li vacancy defect in the electrode and Li ion interstitial defects in the electrolyte region. Our study reveals that the high Li ion defect formation energy is the determining factor for the low ionic conductivity across Li metal/electrolyte interface. Moreover, in a realistic interface, the mechanical strain at the interface increases with the concentration of the impurities produced as a result of the cycling of the battery or due to surface impurities, also affecting the electrostatic potential and charge distribution. Thus, the study of the Li metal/electrolyte interface provides information on the defect formation and mechanical stability and, hence, it helps to understand the realistic modeling of the interface-as a way to-improve the ionic conductivity and stability of future solid state Li-ion batteries.
ISSN: 0013-4651
Persistent Link: http://dx.doi.org/10.1149/2.0151411jes
http://hdl.handle.net/10735.1/4246
Terms of Use: ©2014 The Electrochemical Society. "All copies, paper or electronic, or other use of the Work in any form must include the following notice: © The Electrochemical Society, Inc. 2014. All rights reserved. Except as provided under U.S. copyright law, this work may not be reproduced, resold, distributed, or modified without the express permission of The Electrochemical Society (ECS).”

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