Berlin 2015 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 5: Hydrogen in Metals: Ab initio approaches

MM 5.2: Talk

Monday, March 16, 2015, 10:45–11:00, TC 006

Hydrogen at the ferrite-cementite and ferrite-austenite interfaces — •Eunan J. McEniry, Tilmann Hickel, and Jörg Neugebauer — Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf, Germany

In the present contribution, detailed simulations of the hydrogen behaviour in the vicinity of the ferrite-cementite and ferrite-austenite interfaces have been performed. The effects of hydrogen trapping and diffusion, as well as the interaction of hydrogen with vacancies near the interface, have been studied. To elucidate more clearly the effect of hydrogen on the mechanical properties of the interfaces, a series of simulated tensile tests have been performed, which shed light on specific mechanisms of the hydrogen embrittlement effect.

The results of such simulations can also be used as benchmarks for large-scale atomistic simulations, in particular for the development of potentials based on the tight-binding approximation, so that hydrogen behaviour in the vicinity of extended defects, such as nanovoids and dislocations, can be simulated. The generation of such a model, and initial test calculations based upon it, will be demonstrated.