Trapping Properties of Iodine, Cesium, and Tellurium in Uranium Dioxide: A DFT+<i>U</i> Study
Bibliographic record
Abstract
We investigate the trapping properties of iodine, cesium, and tellurium in uranium dioxide, using the Hubbard-corrected density functional theory (DFT+ U ). In order to avoid the metastable states inherent to this method, we use the occupation matrix control (OMC) scheme, which also allows us to monitor the oxidation states of the different species. The most favorable trapping sites, oxidation states, and solubility of I, Cs, and Te are evaluated in stoichiometric UO 2 . To that end, vacancy-like defects under various charge states, including uranium and oxygen vacancies, U–O divacancy and bound Schottky defects, as well as the interstitial position, are considered as potential trapping sites in UO 2 . Te is found to exhibit a wide range of possible oxidation states, ranging from Te – to Te 4+, depending on the stable trapping site considered. For I and Cs, one predominant oxidation state for each fission product, namely, I – and Cs +, is found. This behavior is mainly accommodated by the charge of the defects. By providing accurate trapping sites and oxidation states of volatile fission products in UO 2, this study is expected to contribute in the development of larger scale simulation methods, enabling a better prediction and mitigation of corrosion issues in nuclear fuel cladding.
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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) | 0.000 | 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) | 0.001 | 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 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".