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Microstructural descriptors for solution energies of hydrogen at grain boundaries in ferritic steels
Hydrogen embrittlement of ferritic steels is governed by hydrogen partitioning between bulk interstitial sites and microstructural traps such as grain boundaries, vacancies, and solute-associated defects. We perform a large-scale density functional theory study of hydrogen solution energies in bcc Fe across multiple grain-boundary characters, vacancy defects, and substitutional solutes (Cr, Cu, Ti). We evaluate geometric and electronic descriptors and find that the relaxed atomic environment prior to H insertion is sufficient to predict the solution energy. Geometric descriptors control the energy landscape, while electronic descriptors provide limited additional predictive power for the grain-boundary environments and dilute alloy chemistries studied here. The same descriptors also capture the zero-point-energy contribution. A Gaussian process regression surrogate trained on these descriptors accurately reproduces DFT energetics; notably, a minimal two-descriptor model retains much of the predictive power, enabling descriptor-based screening of hydrogen solution energies in complex microstructures without electronic-structure calculations.