Dresden 2026 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 19: Poster Session

MM 19.17: Poster

Dienstag, 10. März 2026, 18:00–20:00, P5

Segregation of H in planar defects of BCC Fe — •Rohan Kumar, Mariano Forti, Rebecca Janisch, Thomas Hammerschmidt, and Ralf Drautz — Ruhr university Bochum, Universitatstr 150, 44801, Bochum Germany

The transition to a hydrogen-based economy in Europe is well underway, but challenges remain in the development of suitable infrastructure, as well as in migrating the existing facilities. Among other dificulties hydrogen embrittlement of steels hinders the applicability of known and new materials for hydrogen technologies.

This study focuses on the atomistic simulation assessment of hydrogen embrittlement in body-centered cubic (BCC) Fe using advanced computational methods. Density Functional Theory (DFT) is a standard tool for studying segregation phenomena, providing high accuracy but limited to small systems and short time ranges. In the other hand, the recent emergence of universal machine learning interatomic potentials (MLIPs) pose them as a powerful tool to study atomistic systems at larger scales with DFT precision.

In this work, we utilize GRACE MLIP to study tilt and twist grain boundaries (GBs) in ferritic Fe, finding GB energies in agreement with DFT results. The GBs were analyzed using DBSCAN and Voronoi analysis to identify hydrogen segregation sites. We study H segregating of in both tilt and twist GBs and analyze site preference trends.

Keywords: Hydrogen embrittlement; Grain boundaries; Machine learning interatomic potential; Hydrogen segregation