Nitrogen-Rich Carbon Nitrides as Novel High Energy Density Materials
Bibliographic record
Abstract
Nitrogen-rich carbon nitride materials hold the promise of constituting novel high density energetic materials if recoverable as metastable polymeric networks of single-bonded atoms at ambient conditions. Upon transition to a lowest-energy configuration, this high pressure synthesized nitrogen-heavy material would release a large amount of energy. In this work, two nitrogen-rich molecular precursors, namely, 5'-bis(1H-tetrazolyl)amine (BTA) and cyanuric triazide (CTA), were studied in their condensed states at elevated pressures and room temperature. Powder x-ray diffraction using synchrotron radiation and micro-Raman spectroscopy were carried out to pressures as high as 12.9 and 59.6 GPa, for BTA and CTA, respectively. In our study, dense BTA is shown to conserve its room condition crystalline structure, an orthorhombic unit cell (Pbca), up to the highest pressure. In the case of CTA, results of Raman spectroscopy and x-ray diffraction indicate structural changes between 29.6 and 33.4 GPa. From numerical simulations of dense CTA [1], a phase transition into either tritetrazole (hexagonal lattice, P-6) or the sought-after polymeric CTA (monoclinic lattice, P21) is expected to take place at a pressure close to 30 GPa. Preliminary results of x-ray diffraction data indicate a transition from a hexagonal to a monoclinic unit cell with parameters similar to those predicted. Moreover, theoretically calculated polymeric nitrogen Raman peaks [2] are well matched to those observed for the high-density phase of CTA [1]. Studies of BTA and CTA under extreme conditions provide a deeper understanding of the behaviour of dense nitrogen-rich materials and guidance for further developments of high energy density compounds.
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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) | 0.000 | 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".