Surface stress changes in the Ir(001)/H system: Density functional theory study
Bibliographic record
Abstract
Density functional theory calculations of the surface energy and surface stress changes associated with the formation of the Ir(001)(5 \ifmmode\times\else\texttimes\fi{} 1)-hex clean-surface reconstruction and its transformation to a (5 \ifmmode\times\else\texttimes\fi{} 1)-added row (AR) structure in the presence of adsorbed atomic hydrogen have been performed and compared with experimental results. The calculations clearly show that the clean-surface (1 \ifmmode\times\else\texttimes\fi{} 1)-to-(5 \ifmmode\times\else\texttimes\fi{} 1)-hex reconstruction is not driven by a reduction in tensile surface stress. While the surface energy is reduced by this transformation, the surface stress increases; proper convergence of the calculated surface stress requires the use of slabs containing at least nine atomic layers, due to the substantial subsurface relaxations associated with the (5 \ifmmode\times\else\texttimes\fi{} 1)-hex phase. By contrast, the H-induced reconstruction leads to a calculated reduction in the tensile surface stress in the range 1.76--2.06 Nm${}^{\ensuremath{-}1}$ for an H coverage range of 0.6--0.8 ML, in excellent agreement with the experimentally determined value of 1.7 Nm${}^{\ensuremath{-}1}$.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.000 |
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 source (direct Gemma or distilled Codex), 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".