Interaction of Intercalated Li+ Ions with Oxygen Vacancies in Rutile TiO2

Interaction of Intercalated Li+ Ions with Oxygen Vacancies in Rutile TiO2

Point defects are known to affect transport properties of materials. The effect of oxygen vacancies on the diffusion of Li+ ions in rutile TiO2 is investigated using an embedded cluster method. The calculated Li+ diffusion pathway in vacancy-containing lattice is similar to that found for the ideal...

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Bibliographische Detailangaben
Hauptverfasser: Sushko, Petr V., Rosso, Kevin M., Abarenkov, Igor V.
Format: Tagungsbericht
Sprache:eng
Schlagworte:
ACTIVATION ENERGY
DIFFUSION
LITHIUM
MATERIALS SCIENCE
OXYGEN
POINT DEFECTS
POTENTIAL ENERGY
RUTILE
VACANCIES
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Beschreibung
Zusammenfassung:Point defects are known to affect transport properties of materials. The effect of oxygen vacancies on the diffusion of Li+ ions in rutile TiO2 is investigated using an embedded cluster method. The calculated Li+ diffusion pathway in vacancy-containing lattice is similar to that found for the ideal lattice. However, vacancies strongly modify the shape of the Li+ potential energy surface and increase the diffusion activation energies by the factor of two.
ISSN:1938-5862
1938-6737
DOI:10.1149/1.3495853