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MM: Fachverband Metall- und Materialphysik

MM 34: Hydrogen in Materials I

MM 34.7: Vortrag

Donnerstag, 12. März 2026, 17:15–17:30, SCH/A215

Investigation of phase stability and defects in FeTi for H2 storage application — •Shankha Nag¹, Ali Tehranchi¹, Ruben Bueno Villoro², Christian Liebscher², Yuanyuan Shang³, Claudio Pistidda³, and Tilmann Hickel¹ — ¹Bundesanstalt für Materialforschung und -Prüfung, Berlin, Germany — ²Fakultät für Physik und Astronomie, Ruhr Universität Bochum, Bochum, Germany — ³Helmholtz-Zentrum Hereon, Geesthacht, Germany

Safe, durable, and efficient storage remains a central hurdle in hydrogen economy, where metal hydrides offer a promising route, particularly for stationary applications. Among these materials, FeTi stands out as a cost-effective system capable of reversible hydrogen uptake and release under near-ambient conditions. As part of BMBF-funded collaborative project GreenH2Metals, we performed atomistic simulations aimed at elucidating experimentally observed microstructural transformations such as formation of secondary phases and hydrides. We analyzed the thermodynamic stability of competing phases using ab initio calculations and examined chemical segregation as well as heterogeneous precipitation at dislocations and planar defects. Defect phase diagrams, along with the roles of vacancies and antisite defects in bulk diffusion, are explored in detail. The impact of various tramp elements on these processes is assessed through high-throughput calculations enabled by workflow frameworks such as pyiron. Together, these computational insights support a data-driven alloy design strategy for optimizing FeTi-based materials for sustainable hydrogen storage.

Keywords: Hydrogen storage; FeTi metal hydrides; atomistic simulations; defects; secondary phases