PuTMO3 systems crystal structures prediction and stability analysis based on first principles
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
Based on particle swarm optimization algorithm and first-principle calculations, the most stable structures of 10 different Pu TM O 3 systems are predicted according to their thermodynamical, mechanical and dynamical properties. The results indicate firstly all selected 50 structures are thermodynamically stable based on formation enthalpy results. 29 of the 50 structures are then predicted to be mechanically stable according to mechanical stability criterion for different structures. And then 10 of 29 structures are selected to be dynamically stable based on calculations of phonon frequency, that is, PuTiO 3 (Cc, Pca2_1), PuZnO 3 (Pca2_1, P2_1/m), PuGaO 3 (C2/m), PuMnO 3 (Pna2_1), PuNiO 3 (P4_1), PuFeO 3 (C222_1), PuVO 3 (P2_13), and PuCrO 3 (P2_13). Finally, the electronic properties of these 10 structures were calculated. All these results provide useful information to manufacture Pu-based MOX fuels by controlling impurities through formation of Pu TM O 3 compounds and the recycling of materials in recovery process.
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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 | 0.005 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.002 | 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 it