Berlin 2024 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 10: Topical Session: Hydrogen in Materials: from Storage to Embrittlement I

MM 10.4: Vortrag

Montag, 18. März 2024, 16:45–17:00, C 130

The effect of solute atoms on the bulk and grain boundary cohesion in Fe: Implications for hydrogen embrittlement — •Poulami Chakraborty, Mauricio Rincon Bonilla, and Elena Akhmatskaya — Basque Centre for Applied Mathematics, Bilbao, Spain

Hydrogen embrittlement includes the mechanisms by which hydrogen diffuses in a system and causes mechanical degradation by loss of ductility. Therefore, in structural metals including Fe, selective alloying is used for strengthening and reducing the diffusivity of hydrogen by formation of precipitates or intermetallic phases which act as potential trapping sites. We have performed ab initio calculations focusing on the interactions of several alloying elements Cr, Ni, Mn commonly used in austenitic steels with grain boundaries. Our calculations helped us to identify alloying elements with the highest stabilising power. This is quantified by the calculation of thermodynamic parameters such as segregation and embrittlement energy. We have then compared these parameters in presence of hydrogen. Our systematic investigation enables us to understand the basic mechanism of hydrogen interaction with defects in alloys. Identification of such trends in presence of hydrogen can guide experimentalists in the choice of alloying elements and ultimately advance materials design.

Keywords: Hydrogen embrittlement; Density Functional Theory; steel; solute atoms; grain boundary