Hydrogen charging and desorption from microstructural viewpoint: A method for deconvoluting hydrogen desorption spectra and unveiling the hydrogen-microstructure interaction

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Abstract

Understanding the interaction of hydrogen with microstructural features in metallic materials is crucial for designing hydrogen-resistant alloys. Although thermal desorption spectroscopy (TDS) is widely used for investigating the hydrogen binding behavior of various microstructural features, its application to face-centered cubic (fcc) metals and alloys that exhibit low hydrogen diffusivity is limited due to the lumped TDS desorption signals. This paper shows that, by coupling a Sofronis–McMeeking type hydrogen transport model with a microstructure-informed finite-element model, TDS data can be deconvoluted to reveal the underlying adsorption–diffusion–desorption processes, hydrogen diffusivity, and trap-binding energies. The austenitic steel SS316L in solution-annealed condition is used as a demonstration material, and we focused on investigating the interaction of deuterium (hydrogen isotope) with grain boundaries, which is difficult to investigate from experiments alone but critical for design of alloys for hydrogen infrastructure.

Original languageEnglish
Article number114132
JournalComputational Materials Science
Volume258
DOIs
StatePublished - Aug 2025

Funding

This research was sponsored by the Oak Ridge National Laboratory (ORNL) Laboratory Directed Research & Development (LDRD) program. ORNL is managed by UT-Battelle, LLC for the U.S. Department of Energy under Contract DE-AC05 00OR22725.

Keywords

  • Finite element simulation, Polycrystalline Microstructure
  • Grain Boundaries
  • Hydrogen transportation and retention

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