Atomistic Simulation of Nickel Surface and Interface Properties

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.