Computational evaluation of interfacial fracture toughness of thin coatings
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Bibliographic record
Abstract
A computational method to evaluate fracture toughness of single-and multilayered coatings using first-principles density functional theory (DFT) calculations was proposed. This method was first applied to calculate elastic properties and fracture toughness K IC of single crystalline TiC and several transition metal nitrides with cubic structure, such as TiN, CrN, ZrN, VN and HfN. After comparison with known experimental data and other DFT results, the reliability of present calculations was favourably confirmed. Next, DFT was applied to calculate the ideal work of adhesion W ad , Young's modulus E and interfacial fracture toughness K IC Int for bi-layer combinations of five transition metal nitrides in ( For the analyzed coatings, the following trends were observed: E(100) > E(110), W ad (100) < W ad (110) and K IC Int (100) < K IC Int (110), demonstrating that it is the W ad that plays a decisive role in determining interfacial fracture toughness of these materials. All interfaces formed with TiN in the (110) orientation showed the best combination of adhesion and interfacial fracture toughness.
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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) | 0.000 | 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) | 0.000 | 0.000 |
Machine scores (provisional)
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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 it