Is Hydrogen Diffusion along Grain Boundaries Fast or Slow? Atomistic Origin and Mechanistic Modeling
Bibliographic record
Abstract
We perform comprehensive first-principles calculations and kinetic Monte Carlo simulations to explicitly elucidate the distinct roles of grain boundaries (GBs) in affecting hydrogen (H) diffusion in fcc nickel (Ni). We demonstrate the transition between slow and fast H diffusion along the GB with an abrupt change in H diffusivity. Low-angle GBs are shown to comprise isolated high-barrier regions to trap and inhibit H diffusion, with H diffusivity well prescribed by the classical trapping model, while high-angle GBs are shown to provide interconnected low-barrier channels to facilitate H transport. On the basis of the dislocation description of the GB and the Frank-Bilby model, the slow-fast diffusion transition is identified to result from dislocation core overlapping and is accurately predicted. The present Letter provides key mechanistic insights towards interpreting various experimental studies of H diffusion in metals, new critical knowledge for predictive modeling of H embrittlement, and better understanding of the kinetics of H and other interstitial impurities in microstructures.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.001 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".