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First principles study of Li diffusion in I-Li2NiO2 structure

Cited 41 time in Web of Science Cited 45 time in Scopus
Authors
Kang, Kisuk; Morgan, Dane; Ceder, Gerbrand
Issue Date
2009-01
Citation
Physical Review B, Vol.79 No.1, p. 014305
Keywords
ab initio calculationscrystal orientationinhomogeneous mediaionic conductivitylithium compoundsself-diffusion
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 (similar to 2 eV).
ISSN
2469-9950
URI
http://hdl.handle.net/10371/165182
DOI
https://doi.org/10.1103/PhysRevB.79.014305
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College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Material Science and Engineering (재료공학부) Journal Papers (저널논문_재료공학부)
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