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 10.8: Vortrag
Montag, 18. März 2024, 17:45–18:00, C 130
Multiscale Modeling Metal-Hydride Interphases: Deconvoluted Chemo-Mechanical Energy for Phase-Field Simulations. — •Ebert Alvares1, Kai Sellschopp1, Bo Wang2, Shinyoung Kang2, Thomas Klassen3, Tae Wook Heo2, Paul Jerabek1, and Claudio Pistidda1 — 1Institute of Hydrogen Technology, Helmholtz-Zentrum hereon GmbH, Max-Planck-Straße 1, D-21502 Geesthacht, Germany — 2Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA — 3Helmut Schmidt University, Holstenhofweg 85, 22043 Hamburg, Germany
Understanding the multiscale factors of the interphase boundary properties between metal-hydrides is crucial for simulating the hydrogenation process. It influences the hydride’s stability, its rate of precipitation, and its morphology, thereby affecting the kinetics of transformation.
In this study, based on first-principles, thermodynamic models and micromechanical analysis were employed to deconvolute the interconnected chemo-mechanical components of the interphase boundary energy in the FeTi-H system, showing its application within an under-development quantitative-based phase-field model.
This generalizable approach offers valuable insights into the interplay between chemical and elastic contributions to any interstitial hydride formation, holding significant implications for the integration of micromechanics into phase field simulations of FeTi alloy hydrogenation, an ongoing research focus in our group.
Keywords: Interface energy; density functional theory; micromechanics; hydrogen storage; phase-field