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Atomistic Simulation of Nickel Surface and Interface Properties

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High Performance Computing in Science and Engineering '19

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Abstract

This report describes the research conducted by use of the ForHLRI within the publicly funded project ’Kersolife100’, in which the long-term performance of a fully ceramic solid oxide fuel cell (SOFC) concept is investigated. The project aims at modeling and understanding the dominant degradation mechanisms in SOFCs so that the required lifetime of the SOFC-stacks can be ensured. One major cause of ageing is the unfavourable microstructural evolution of the nickel-based anode that occurs upon SOFC operation. The associated mechanisms are modeled by use of phase field methods within ’Kersolife100’. For a successful outcome, the availability of accurate material parameters is crucial, but until now not given. Complementary to experimental efforts, the ab-initio research activities of this year therefore focused on the determination of the relevant nickel surface and interface properties. By combining experimental and simulation results, a deeper understanding of the anode aging mechanism can be generated and the identification of counter measures can be guided. In this report, the current results of the ab-initio activities are summarized.

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Acknowledgements

This work was performed on the computational resource ForHLR I funded by the Ministry of Science, Research and the Arts Baden-Württemberg and DFG (“Deutsche Forschungsgemeinschaft”) and conducted within the project “Kersolife100”, funded by the Federal Ministry for Economic Affairs and Energy (03ET6101A).

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Authors and Affiliations

  1. Corporate Sector Research and Advance Engineering, Rober Bosch GmbH, Robert-Bosch-Campus 1, 71272, Renningen, Germany

    Anika Marusczyk, Senja Ramakers, Matthias Kappeler, Patricia Haremski, Matthias Wieler & Piero Lupetin

Authors
  1. Anika Marusczyk
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  2. Senja Ramakers
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  3. Matthias Kappeler
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  4. Patricia Haremski
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  5. Matthias Wieler
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  6. Piero Lupetin
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Corresponding author

Correspondence to Anika Marusczyk .

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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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Marusczyk, A., Ramakers, S., Kappeler, M., Haremski, P., Wieler, M., Lupetin, P. (2021). Atomistic Simulation of Nickel Surface and Interface Properties. In: Nagel, W.E., Kröner, D.H., Resch, M.M. (eds) High Performance Computing in Science and Engineering '19. Springer, Cham. https://doi.org/10.1007/978-3-030-66792-4_13

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