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High Performance Computing in Science and Engineering ´16 pp 177–187Cite as

Computational Analysis of Li Diffusion in NZP-Type Materials by Atomistic Simulation and Compositional Screening

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Abstract

Solid state electrolytes (SSEs) can become a key component for the development of novel reliable, safe, and highly efficient Li-ion batteries. This work focuses on the vacancy-mediated diffusion of Li ions through solid compounds with NZP crystal structures [e.g. LiTi2(PO4)3 (LTP); NZP stands for NaZr2(PO4)3], which is a promising class of materials for the application as SSEs. Since this crystal structure is known to be stable for many combinations of elements on the cation positions, the activation energies for vacancy jumps were calculated in this work for a variety of NZP-type compounds with different compositions. First-principles calculations based on density functional theory were performed to determine the migration barrier heights, and to correlate their values to structural characteristics. In addition, the bond valence method was applied to the NZP-type compounds, which not only helps to identify diffusion networks and transition points, but which can also be valuable for predicting qualitative trends by systematic compositional screening.

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Acknowledgements

This work was funded by the German Research Foundation (DFG Grant no. El 155/26-1). The DFT calculations were performed on the computational resource ForHLR Phase I funded by the Ministry of Science, Research, and Arts Baden-Württemberg and DFG (“Deutsche Forschungsgemeinschaft”).

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Authors and Affiliations

  1. Freiburger Materialforschungszentrum (FMF), Albert-Ludwigs-Universität Freiburg, Stefan-Meier-Straße 21, 79104, Freiburg, Germany

    Daniel Mutter & Christian Elsässer

  2. Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstraße 11, 79108, Freiburg, Germany

    Daniel Mutter, Britta Lang, Benedikt Ziebarth, Daniel Urban & Christian Elsässer

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  1. Daniel Mutter
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  2. Britta Lang
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  3. Benedikt Ziebarth
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  4. Daniel Urban
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  5. Christian Elsässer
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Correspondence to Daniel Mutter .

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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Mutter, D., Lang, B., Ziebarth, B., Urban, D., Elsässer, C. (2016). Computational Analysis of Li Diffusion in NZP-Type Materials by Atomistic Simulation and Compositional Screening. In: Nagel, W.E., Kröner, D.H., Resch, M.M. (eds) High Performance Computing in Science and Engineering ´16. Springer, Cham. https://doi.org/10.1007/978-3-319-47066-5_13

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