Phase transformation of LixNi1-yCoyO2 along with lithium deintercalation

Mee Kyung Song; Seung Do Hong; Kyoung Tai No

doi:10.1016/j.jpcs.2007.10.106

Phase transformation of Li_xNi_1-yCo_yO₂ along with lithium deintercalation

Mee Kyung Song, Seung Do Hong, Kyoung Tai No

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

A systematic investigation of the structural change of Li_xNi_1-yCo_yO₂, a possible cathode material in lithium ion secondary battery, has been performed during lithium deintercalation. Three representative models, LiNiO₂, LiCoO₂ and LiNi_0.8Co_0.2O₂, are constructed initially and then the molecular simulations according to the lithium content are performed using the modified universal force field. The phase transformations from rhombohedral to monoclinic and finally to rhombohedral have occurred for all three models by successively decreasing the lithium content. The ranges of lithium content where the phase transformation occurred agree well with the experimental results. This simple force field-based calculations are successfully applied to the structural changes including phase transformation of Li_xNi_1-yCo_yO₂ system.

Original language	English
Pages (from-to)	1249-1252
Number of pages	4
Journal	Journal of Physics and Chemistry of Solids
Volume	69
Issue number	5-6
DOIs	https://doi.org/10.1016/j.jpcs.2007.10.106
Publication status	Published - 2008 May

Bibliographical note

Funding Information:
We acknowledge the support by the Ministry of Commerce, Industry, and Energy of Korea through ‘The R&D Project for Key Technology’.

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

10.1016/j.jpcs.2007.10.106

Cite this

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title = "Phase transformation of LixNi1-yCoyO2 along with lithium deintercalation",

abstract = "A systematic investigation of the structural change of LixNi1-yCoyO2, a possible cathode material in lithium ion secondary battery, has been performed during lithium deintercalation. Three representative models, LiNiO2, LiCoO2 and LiNi0.8Co0.2O2, are constructed initially and then the molecular simulations according to the lithium content are performed using the modified universal force field. The phase transformations from rhombohedral to monoclinic and finally to rhombohedral have occurred for all three models by successively decreasing the lithium content. The ranges of lithium content where the phase transformation occurred agree well with the experimental results. This simple force field-based calculations are successfully applied to the structural changes including phase transformation of LixNi1-yCoyO2 system.",

author = "Song, {Mee Kyung} and Hong, {Seung Do} and No, {Kyoung Tai}",

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