First principles study of Li diffusion instructure
- 30 January 2009
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 79 (1)
- https://doi.org/10.1103/physrevb.79.014305
Abstract
First principles computations have been used to study Li mobility in the orthorhombic Li2NiO2 structure with the Immm space group (I-Li2NiO2). Understanding Li mobility in I-Li2NiO2 structure other than the conventional layered structure helps extend our understanding of Li transport in different oxide structures. Our results indicate that I-Li2NiO2 is a reasonably good lithium ionic conductor with two-dimensional diffusion when the structure is maintained upon lithiation or delithaion. It is predicted that in the orthorhombic cell the activation barriers along the b axis and diagonal direction between a and b axes are fairly low, ensuring the facile lithium diffusion along those directions, while migration along the a axis is unlikely given the very high activation barrier (∼2 eV).Korea Science and Engineering FoundationLawrence Berkeley National LaboratoryNational Science Foundation MRSEC ProgramDepartment of Energy, Office of Freedom CAR and Vehicle TechnologieKeywords
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