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MM: Fachverband Metall- und Materialphysik
MM 10: Topical Session: Hydrogen in Materials: from Storage to Embrittlement I
MM 10.7: Talk
Monday, March 18, 2024, 17:30–17:45, C 130
LaNi5 intermetallic compound for hydrogen storage in space applications; Theoretical investigation of material stability and dynamics — •Archa Santhosh1, Thomas Klassen1, 2, Paul Jerabek1, and Claudio Pistidda1 — 1Helmholtz-Zentrum Hereon GmbH, Max-Planck Strasse 1, 21502 Geesthacht — 2Helmut-Schmidt-Universität, Holstenhofweg 85, 22043 Hamburg
LaNi5 intermetallic compound is a well studied hydrogen storage material owing to the good kinetics, high volumetric storage capacity and safety aspects. However, application in a space environment presents unique challenges concerning radiation exposure and subsequent material stability that needs to be understood further. In this work, we employed a combination of density functional theory (DFT) and molecular dynamics (MD) calculations to study the long-term stability of LaNi5 and its hydride phases when exposed to low-energy ionizing radiation. Valuable insights on primary damage events were obtained with MD calculations and the mechanism of defect formations, energetics, and the impact of defects on the electronic structure and stability were studied. The complexity and computational cost of the calculations were reduced by training a machine-learned (ML) interatomic potential and thereby coupling large-scale MD with ab-initio methods. This work further contributes a fundamental understanding of radiation tolerance and the subsequent suitability of LaNi5 alloys for hydrogen storage under the harsh conditions in space.