Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 34: Hydrogen in Materials I
MM 34.6: Talk
Thursday, March 12, 2026, 17:00–17:15, SCH/A215
Hydrogen Solution Energies at Microstructural Defects in Ferritic Steels — •Onur Can Şen1,2,3, Santiago Benito2, Sebastian Weber2, and Rebecca Janisch3 — 1Max Planck Institute for Sustainable Materials, Germany — 2Institute for Materials, Chair of Materials Technology, Ruhr-University Bochum, Germany — 3ICAMS, Ruhr-University Bochum, Germany
Hydrogen is essential for sustainable industries but can also cause severe degradation through hydrogen embrittlement (HE). Trapping H at microstructural defects helps mitigate HE, though its efficiency depends on how each defect affects H solution energy.
This study combines experiments and DFT calculations to examine how microstructural defects in ferritic steels influence H trapping, focusing on different grain boundary (GB) types with and without segregants.
DFT was used to calculate solution energies at several special GBs in ferrite, both clean and with alloying elements (Cr, Cu, Ti) or vacancies, and these energies were linked to structural and electronic GB parameters.
Ferritic model alloys with varied compositions were produced and characterised. By optimizing processing, we increased the fraction of special GBs in the microstructure (Şen et al., JMRT (2025)).
The calculated solution energies serve as input for Oriani's model to predict thermal desorption spectra of these alloys.
Overall, this work shows how combining simulations and experiments clarifies the role of microstructural heterogeneities in HE.
Keywords: hydrogen embrittlement; ab initio density functional theory; EBSD; TDS; grain boundary engineering