Issue 42, 2017

Exploring ion migration in Li2MnSiO4 for Li-ion batteries through strain effects

Abstract

The orthorhombic crystal Li2MnSiO4 is widely studied as a potential high specific energy cathode material for rechargeable batteries. However, low ion diffusion hinders its development. In this paper, first principles calculations were performed to investigate the effect of lattice strain on the ionic diffusion and the defect formation in Li2MnSiO4, which are directly related to the rate performance. The computational results show that the Li2MnSiO4 material has a two dimensional pathway for effective lithium ion transport, and the Li ion migration barrier is sensitive to the strain applied on the lattice. When strain is applied in bc plane, the migration energy increases/decreases with compressive/tensile strain (from −5% to +5%) for both channels. Furthermore, strain applied in ab and ac planes can also affect Li migration, but the effect is not as obvious as when strain is applied in the bc plane. The Li/Mn anti-site defect cannot be produced spontaneously, and the defect formation energy slightly decreases when strain works on the lattice. In fact, an appropriate strain value can improve the rate performance of Li2MnSiO4 effectively for applications.

Graphical abstract: Exploring ion migration in Li2MnSiO4 for Li-ion batteries through strain effects

Supplementary files

Article information

Article type
Paper
Submitted
27 Mar 2017
Accepted
06 May 2017
First published
16 May 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 26089-26096

Exploring ion migration in Li2MnSiO4 for Li-ion batteries through strain effects

M. Jia, H. Wang, Z. Sun, Y. Chen, C. Guo and L. Gan, RSC Adv., 2017, 7, 26089 DOI: 10.1039/C7RA03528D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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