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Open AccessArticle

First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4

1
Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00 Prague, Czech Republic
2
Department of Physics, School of Engineering Science, LUT University, 53851 Lappeenranta, Finland
3
Physics Department, Northeastern University, Boston, MA 02115, USA
*
Author to whom correspondence should be addressed.
Condens. Matter 2019, 4(3), 80; https://doi.org/10.3390/condmat4030080
Received: 5 August 2019 / Revised: 28 August 2019 / Accepted: 28 August 2019 / Published: 3 September 2019
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. View Full-Text
Keywords: Li-ion batteries; LiFePO4; grain boundary; density functional theory Li-ion batteries; LiFePO4; grain boundary; density functional theory
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Kuriplach, J.; Pulkkinen, A.; Barbiellini, B. First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4. Condens. Matter 2019, 4, 80.

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