Development of Thermokinetic Tools for Phase Transformation Studies of Zr Alloys for Both In-Service and LOCA Conditions
Bibliographic record
Abstract
Thermodynamic and kinetic calculations are commonly used for forecasting phase transformations in multicomponent alloys as a function of composition, temperature, and time. They also turn to be very useful for new alloy design. Thus, in the framework of the qualification of existing industrial alloys and the development of new ones (chromium [Cr]-coated zirconium [Zr] alloys, for instance), a new generation of thermodynamic databases has been developed thanks to the systematic use of ab initio calculations. Indeed, density functional theory calculations are significant for the determination of formation enthalpies of stable and metastable phases. Moreover, the special quasirandom structure method is used for the prediction of face-centered cubic, body-centered cubic, and hexagonal closest packed mixing enthalpies in binary solid solutions. The resulting thermodynamic database is a very powerful tool for correctly predicting second-phase precipitate occurrence in industrial alloys and precisely calculate their volume fraction, chemical composition, and existence domain as a function of temperature. The second part of the paper deals with the development of the Ekinox-Zr numerical tool that has been linked to the Zr thermodynamic database using the OpenCalphad Application Software Interface (OCASI) interface of the OpenCalphad software (a free software for multicomponent equilibrium calculations). This tool has been developed to accurately simulate oxide growth and oxygen diffusion into the alloy during high-temperature isothermal oxidation of Zr alloys. The recent developments have been dedicated to the simulation of high-temperature transients showing a good agreement with experimental data.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.009 | 0.003 |
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".