Regensburg 2025 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 4: Materials for the Storage and Conversion of Energy
MM 4.10: Talk
Monday, March 17, 2025, 12:30–12:45, H22
Hydrogen - Microstructure Interaction in Ferritic Steels: From Ab-initio Simulations to Experiments — •Onur Can Şen1,2,3, Santiago Benito2, Sebastian Weber2, and Rebecca Janisch3 — 1IMPRS SusMet, Max Planck Institute for Sustainable Materials, Germany — 2Institute for Materials, Chair of Materials Technology, Ruhr-University Bochum, Germany — 3ICAMS, Ruhr-University Bochum, Germany
Hydrogen embrittlement (HE) is a phenomenon where hydrogen negatively impacts the mechanical properties of metallic materials. Mitigating HE requires minimizing hydrogen diffusion in microstructures and understanding how local heterogeneities influence this process across different length scales. While advanced experimental and computational methods exist, their application to varying systems complicates model validation. To address this, simplified ferritic Fe-based alloys were produced, and subjected to thermomechanical treatments, and their microstructures were characterized using EBSD. This approach aims to assess the hydrogen storage capacities of microstructural heterogeneities and their influence on the effective diffusion coefficient. Complementary ab initio density functional theory calculations were performed to evaluate hydrogen trapping energies and diffusion barriers under different chemical environments and CSL boundaries. These calculations inform predictions of hydrogen solubility and distribution within the experimental microstructures, to be validated experimentally. This work shows the importance of combining simulations and experiments to understand microstructural heterogeneities’ role in HE.
Keywords: hydrogen embrittlement; ab initio density functional theory; EBSD; TDS; grain boundary engineering