Embedding microstructures in constitutive relations via the phase-field method: application to hydrogen transport in metals

  • Hussein, Abdelrahman (University of Oulu)

Please login to view abstract download link

Hydrogen is a cornerstone of the future energy mix. Key applications include green hydrogen via water electrolysis, as feedstock for iron ore direct reduction for low-carbon steelmaking, as a fuel in thermonuclear fusion reactors and the potential extraction of naturally occurring geologic hydrogen. Yet, metallic infrastructure for hydrogen handling, transport and storage is susceptible to hydrogen embrittlement (HE). A fundamental understanding of hydrogen-microstructure interactions is essential in assessing the suitability of a given alloy to hydrogen service conditions and for designing new alloys with enhanced HE resistance. Recently, a new formulation has been developed leveraging phase-field-based representative volume elements (RVEs). In this approach, phase-field order parameters are used to explicitly embed the effects of a wide range of microstructural features into the constitutive formulation of hydrogen transport. It allowed, for the first time, full-field modeling of hydrogen transport in metals resolving the effect of grain boundaries and high-solubility phases. Furthermore, unlike the classical models such as McNabb-Foster, which uses source/sink terms and artificial subdivision of hydrogen into multiple species, or the model of Oriani which assumes local equilibrium, the new formulation is fully kinetic with no local-equilibrium assumptions and naturally treats hydrogen as single species with microstructure-dependent solubilities and diffusivities. Inspired by these results, a new formulation for modeling the effect of dislocations has been proposed, successfully capturing the effect of strain rate sensitivity on hydrogen accumulation at plastically deforming regions. This development creates a foundation for exploring coupled hydrogen-plasticity-damage interactions by incorporating ductile phase-field fracture. Going forward, phase-field based RVEs will support encoding microstructures as differentiable tensors for neural operators-based surrogate solvers