First-principles investigation of phase stability in the O2-LiCoO2 system
CARLIER-LARREGARAY, Dany
Department of Materials Science and Engineering
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
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Department of Materials Science and Engineering
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
CARLIER-LARREGARAY, Dany
Department of Materials Science and Engineering
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
< Reduce
Department of Materials Science and Engineering
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Language
en
Article de revue
This item was published in
Chemistry of Materials. 2003, vol. 15, n° 13, p. 2651-2660
American Chemical Society
English Abstract
A first-principles investigation of the phase stability in the O2-LiCoO2 system is performed to better understand the unusual layered phases obtained upon Li deintercalation (i.e., T#2 and O6). First-principles pseudopotential ...Read more >
A first-principles investigation of the phase stability in the O2-LiCoO2 system is performed to better understand the unusual layered phases obtained upon Li deintercalation (i.e., T#2 and O6). First-principles pseudopotential calculations within the local density approximation and thermodynamic models extracted from these calculations both show that two tetrahedral sites for the Li ions need to be considered in the T#2 structure for qualitative agreement with experiment to be obtained...Read less <
English Keywords
Crystal structure
Phase diagram
Stability
Structural phase transition
Electric potential
Simulation and Modeling
Intercalation
Lithium cobaltate
Electrochemistry
Origin
Hal imported