Ab initio based mesoscale simulation of hydrogen embrittlement (A09)

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The goal is an in-depth and scale bridging understanding of hydrogen embrittlement, which can lead to severe material failure in particular in high strength steels. Based on mechanisms, thermodynamic and kinetic parameters on the ab initio level the influence of complex dislocation structures, hydride formation and hydrogen enrichment as well as different mechanical loading conditions on crack propagation on larger scales will be predicted, comparing different approaches to explain hydrogen embrittlement.