Physical properties of osmium dinitride with fluorite, pyrite, marcasite, and monoclinic structures under high pressure: First-principles study
Bibliographic record
Abstract
The structure, phase transition, elastic, and thermodynamic properties of OsN2 have been studied via first-principles calculations. It is shown that the CoSb2 structure is more stable than other structures. By the calculated H-P relations at 0 K, we found that the phase transition of OsN2 from CoSb2 structure to marcasite structure (ε → δ) occurs at 16.8 GPa, while the phase transition pressure between pyrite structure and fluorite structure (γ → α) is 80 GPa. The results of obtained phase transitions are also confirmed by bond length, sound velocity, and thermal expansion coefficient under different pressures. The pressure dependences of the elastic constants, mechanical stability, and mechanical anisotropy of four structures of OsN2 have been investigated by finding that the fluorite (pyrite and marcasite) structure OsN2 is mechanically stable under hydrostatic pressure (up to 60 GPa). However, the monoclinic structure is mechanically unstable under pressure from 0 to 60 Gpa. The calculated elastic anisotropic factors show that OsN2 possesses high elastic anisotropy under pressure. Moreover, the calculations on total density of states show that OsN2 of different structures has a metallic character, in agreement with previous theoretical results. The thermodynamic properties and sound velocity under diverse pressures of OsN2 of the four structures have been also investigated successfully.
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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 | 0.000 | 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) | 0.002 | 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".