Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 17: Poster Ib
MM 17.12: Poster
Monday, March 18, 2024, 18:30–20:30, Poster F
interaction of hydrogen with local heterogeneities: correlating simulations and experiments — •Onur Can Şen1, 2, 3, Santiago Benito2, Sebastian Weber2, and Rebecca Janisch3 — 1IMPRS SusMet, Max-Planck-Institut für Eisenforschung GmbH — 2LWT, Ruhr-Universität Bochum — 3ICAMS, Ruhr-Universität Bochum
The term "hydrogen embrittlement" (HE) refers to multiple phenomena related to the detrimental effects of hydrogen in metallic materials. The most effective approach to mitigate HE involves reducing hydrogen diffusion within microstructures, requiring a thorough understanding of the impact of local heterogeneities at various length scales. Advanced experimental and computational methods exist for this purpose, but they are usually applied to samples or models, of rather different complexity, and thus it is always a question of how to compare and combine their results. In this study, ab initio density functional theory calculations were used to calculate the diffusion barrier of hydrogen under the influence of different local chemistry. Simultaneously, differently alloyed Fe-based alloys are produced on a laboratory scale, and subjected to various heat treatments to achieve microstructures representing different local microstructural characteristics, for which atomistic simulation models shall be set up as well. This poster shows the first insights on how to combine more effectively simulation and experimental methods to shed light on how inevitable heterogeneities impact the hydrogen behavior in iron and steel.
Keywords: ferritic iron; ab initio density functional theory; diffusion barrier; heat treatment; alloying