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Abstract

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 den- sity 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.