A1 Journal article (refereed), original research

First-principles study of the impact of grain boundary formation in the cathode material LiFePO4


Open Access publication

Publication Details
Authors: Kuriplach Jan, Pulkkinen Aki, Barbiellini Bernardo
Publisher: MDPI
Publication year: 2019
Language: English
Related Journal or Series Information: Condensed Matter
Journal acronym: CMOAFD
Volume number: 4
Issue number: 3
ISSN: 2410-3896
JUFO-Level of this publication: 0
Social media address: https://arxiv.org/abs/1904.12212
Open Access: Open Access publication

Abstract

Motivated by the need to understand the role of internal interfaces in
Li migration occurring in lithium-ion batteries, a first-principles
study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4
is performed. The structure of the investigated grain boundary is
obtained, and the corresponding interface energy is calculated. Other
properties, such as ionic charges, magnetic moments, excess free volume,
and the lifetime of positrons trapped at the interfaces are determined
and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.


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Last updated on 2020-20-03 at 10:03