Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 19, Issue 46, Pages 15535-15544Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201301504
Keywords
conducting materials; ion-migration mechanisms; lithium; materials science; procrystal analysis
Categories
Funding
- Danish National Research Foundation (Center for Materials Crystallography) [DNRF93]
- Australian Research Council
- National Research Foundation Singapore [NRF-CRP8-2011-4]
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The understanding of lithium-ion migration through the bulk crystal structure is crucial in the search for novel battery materials with improved properties for lithium-ion conduction. In this paper, procrystal calculations are introduced as a fast, intuitive way of mapping possible migration pathways, and the method is applied to a broad range of lithium-containing materials, including the well-known battery cathode materials LiCoO2, LiMn2O4, and LiFePO4. The outcome is compared with both experimental and theoretical studies, as well as the bond valence site energy approach, and the results show that the method is not only a strong, qualitative visualization tool, but also provides a quantitative measure of electron-density thresholds for migration, which are correlated with theoretically obtained activation energies. In the future, the method may be used to guide experimental and theoretical research towards materials with potentially high ionic conductivity, reducing the time spent investigating nonpromising materials with advanced theoretical methods.
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