Atomistic Simulation of Nickel Surface and Interface Properties

Anika Marusczyk (), Senja Ramakers, Matthias Kappeler, Patricia Haremski, Matthias Wieler and Piero Lupetin
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Anika Marusczyk: Corporate Sector Research and Advance Engineering, Rober Bosch GmbH
Senja Ramakers: Corporate Sector Research and Advance Engineering, Rober Bosch GmbH
Matthias Kappeler: Corporate Sector Research and Advance Engineering, Rober Bosch GmbH
Patricia Haremski: Corporate Sector Research and Advance Engineering, Rober Bosch GmbH
Matthias Wieler: Corporate Sector Research and Advance Engineering, Rober Bosch GmbH
Piero Lupetin: Corporate Sector Research and Advance Engineering, Rober Bosch GmbH

A chapter in High Performance Computing in Science and Engineering '19, 2021, pp 179-189 from Springer

Abstract: 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.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-030-66792-4_13

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DOI: 10.1007/978-3-030-66792-4_13

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