Visualizing Lithium‐Ion Migration Pathways in Battery Materials |
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| Authors: | Mette Ø Filsø Dr Michael J Turner Prof Gerald V Gibbs Prof Stefan Adams Prof Mark A Spackman Prof Bo B Iversen |
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| Institution: | 1. Center for Materials Crystallography, Department of Inorganic Chemistry and iNANO, Aarhus University, 8000 Aarhus C (Denmark);2. School of Chemistry and Biochemistry, University of Western Australia, Crawley WA 6009 (Australia);3. Department of Geosciences, Materials Science and Engineering, and Mathematics, Virginia Tech, Blacksburg, Virginia 24061 (USA);4. Department of Materials Science & Engineering, National University of Singapore, Singapore 117576 (Singapore) |
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| Abstract: | 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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| Keywords: | conducting materials ion‐migration mechanisms lithium materials science procrystal analysis |
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