Density Functional Theory-Based Study of UC2 and Cr-Doped UO2
Bibliographic record
Abstract
A density functional theory-based study of UC2 and Cr-doped UO2 using the phono3py and VASP computational simulation packages is presented. Furthermore, the temperature-dependent thermal conductivities are compared to the traditional urania fuel. Doping of urania with Cr allows for improved fission gas retention, reducing the fission gas release and lowering the oxidation rate of UO2. The thermal conductivity calculated using the random alloy method with one U atom replaced by Cr in a supercell (CrU31O64) shows a slight decrease; however, this may be compensated for by larger grain sizes in the presence of Cr. The reduction of thermal conductivity for the 0.61 wt.% Cr substation in urania is presented. Investigated here, the UC2 metallic high-temperature fcc phase looks promising due to additional electronic contribution to conductivity. Furthermore, we found that the temperature-dependent phonon-assisted thermal conductivities for UC2 and UO2 are very similar. The elastic properties of UC2 were also evaluated and compared with UO2. The presented analysis provides information for further improvement of the design of nuclear fuels.
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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 | 0.001 |
| Open science | 0.002 | 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".