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Ab INITIO CALCULATION OF THE LixCoO2 PHASE DIAGRAM

Published online by Cambridge University Press:  10 February 2011

Anton Van Der Ven ,
Mehmet K Aydinol  and
Gerbrand Ceder
Anton Van Der Ven
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, 02139
Mehmet K Aydinol
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, 02139
Gerbrand Ceder
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, 02139
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 496: Symposium Y – Materials For Electrochemical Energy Storage & Conversion II… , 1997 , 121
Copyright
Copyright © Materials Research Society 1998

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References

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