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MM: Fachverband Metall- und Materialphysik

MM 33: Topical Session: Interface-dominated phenomena - Hydrogen at Interfaces

MM 33.3: Vortrag

Mittwoch, 18. März 2020, 10:45–11:00, IFW A

Solute - hydrogen interactions at Al grain boundaries: A first principle study — •Poulami Chakraborty, Tilmann Hickel, Baptiste Gault, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH

The deleterious effect of hydrogen on the mechanical properties of metallic alloys is known to reducestrongly limits the applicability of high strength metallic materials. Therefore, the characterization and simulation of hydrogen in such alloys is decisive. In this work, the interaction of hydrogen with GBs in aluminium in terms of decohesion effect has been investigated by means of density functional theory simulations. Two distinct types of GBs have been considered: the Σ11(113) [011] with a close-packed interface structure and the Σ5(210) [001] with a more open interface structure. We first identify the potential interstitial sites of H adsorption at GBs and then the mechanisms governing the H segregation energetics. A thermodynamic assessment of the impact of solutes onto H chemisorption in the interfacial vicinity is provided by performing a high-throughput analysis for potential alloying candidates. The identified trends of the solute-H interactions are comparable in the two representative cases studied, which motivated us to extend the work towards a more generalized approach.