Ab initio calculation of the LixCoO2 phase diagram

Date

1998-01-01

Author

Van Der Ven, Anton
Aydınol, Mehmet Kadri
Ceder, Gerbrand

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The electrochemical properties of the layered intercalation compound LiCoO2 used as a cathode in Li batteries have been investigated extensively in the past 15 years. Despite this research, little is known about the nature and thermodynamic driving forces for the phase transformations that occur as the Li concentration is varied. In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x = 1/2 in agreement with experiment [1]. At low Li concentration, we find that a staged compound is stable in which the Li ions selectively segregate to every other Li plane leaving the remaining Li planes vacant. We find that the two phase region observed at high Li concentration is not due to Li ordering and speculate that it is driven by a metal-insulator transition which occurs at concentrations slightly below x<1.

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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0031628146&origin=inward
https://hdl.handle.net/11511/75493

Conference Name

Proceedings of the 1998 MRS Fall Symposium, (1 - 05 December 1997)

Collections

Department of Metallurgical and Materials Engineering, Conference / Seminar

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Citation Formats

A. Van Der Ven, M. K. Aydınol, and G. Ceder, “Ab initio calculation of the LixCoO2 phase diagram,” Boston, USA, 1998, vol. 496, Accessed: 00, 2021. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0031628146&origin=inward.