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Order of the transition metal layer in LiNi1/3Co1/3Mn1/3O2 and stability of the crystal structure

Order of the transition metal layer in LiNi1/3Co1/3Mn1/3O2 and stability of the crystal structure First principles calculations were used to investigate the changes in crystal-structure stability due to localization of metal species in the transition metal layer of LiNi1/3Co1/3Mn1/3O2 in a solid solution that is used as the cathode active material of a Li-ion battery. The covalency of the boundary of each localized domain was investigated between Co–O and Mn–O at the CoO2-MnO2 boundary; there was a notable decrease in covalency. Thus, it was predicted that this could be the origin of cracks due to volume changes in the crystal lattice during charge-discharge cycles. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Ionics Springer Journals

Order of the transition metal layer in LiNi1/3Co1/3Mn1/3O2 and stability of the crystal structure

Ionics , Volume 22 (6) – Apr 16, 2016

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References (28)

Publisher
Springer Journals
Copyright
Copyright © 2016 by Springer-Verlag Berlin Heidelberg
Subject
Chemistry; Electrochemistry; Renewable and Green Energy; Optical and Electronic Materials; Condensed Matter Physics; Energy Storage
ISSN
0947-7047
eISSN
1862-0760
DOI
10.1007/s11581-016-1706-1
Publisher site
See Article on Publisher Site

Abstract

First principles calculations were used to investigate the changes in crystal-structure stability due to localization of metal species in the transition metal layer of LiNi1/3Co1/3Mn1/3O2 in a solid solution that is used as the cathode active material of a Li-ion battery. The covalency of the boundary of each localized domain was investigated between Co–O and Mn–O at the CoO2-MnO2 boundary; there was a notable decrease in covalency. Thus, it was predicted that this could be the origin of cracks due to volume changes in the crystal lattice during charge-discharge cycles.

Journal

IonicsSpringer Journals

Published: Apr 16, 2016

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