Atomic structure and defect energetics of LiCoO{sub 2} grain boundary

Highlights: • We model the sample grain boundary of LiCoO2, one of important Li cathode materials. • Rigid body translation was found the asymmetric GB is more stable than symmetric GB. • The vacancy formation energy of Li and O was estimated with first principles calculations. • This model boundary...

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Veröffentlicht in:	Materials research bulletin 2016-10, Vol.82
Hauptverfasser:	Lee, Hak-Sung, Park, Chanbum, Oh, Chang-Seok, Lee, Hun-Seok, Seo, HyangIm, Hyun, Yong-Taek, Lee, Dong-Won
Format:	Artikel
Sprache:	eng
Schlagworte:	CATHODES COBALT OXIDES CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DIFFUSION DOPED MATERIALS FORMATION HEAT GRAIN BOUNDARIES INTERFACES LITHIUM LITHIUM OXIDES MATERIALS SCIENCE MOLECULAR STRUCTURE VACANCIES
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