Chemical bonding evolution towards phase transtions for nitrogen-rich high energy density solids under high pressure
Bibliographic record
Abstract
The evolution of chemical bonding towards phase transitions under high pressure is a complex process due to the formation of unexpected intermediate states. To understand the mechanism in the transition process, first-principles simulations have been conducted on the experimentally established phase transition of polymeric nitrogen from diatomic molecules N2. The simulations reveal not only new intermediate polymeric nitrogen phase characterized as single-double bonds but also the transformation pathway towards single-bonded polymeric nitrogen. This pathway presents the highpressure- induced reaction from nitrogen single-double bond destruction to single bond formation, which is characterized by a sudden decrease of principal stress tensor components and leads to a volume collapse. On this basis, new nitrogen-rich high energy density solids, C3N12 and N2H2, are predicted together with their molecular crystal precursors and high-pressure phase transition paths for experimental syntheses.
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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 | 0.001 |
| 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".