Gespeichert in:
| Hauptverfasser: | , , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2026
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| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2601.05917 |
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Inhaltsangabe:
- Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic energetics to continuum-scale transport. Migration barriers for bulk and grain-boundary environments, obtained from first-principles calculations, are used in kinetic Monte Carlo simulations to compute anisotropic effective diffusivities. These diffusivities are then incorporated into finite element models of polycrystalline microstructures, explicitly accounting for grain-boundary character and connectivity. The approach captures both fast-path and trapping effects without relying on empirical parameters and reproduces experimental trends for nickel, including the dependence of effective diffusivity on grain size and boundary type. This methodology provides a physically grounded route for predicting hydrogen transport in engineering alloys and can be extended to other materials and defect types.