Strain and defect engineering on phase transition of monolayer black phosphorene
Bibliographic record
Abstract
The phase transition of monolayer black phosphorene (MBP, α-P) to β-P and γ-P is explored by density functional theory (DFT) calculations and molecular dynamics (MD) simulations using reactive force fields. It is found that MBP can convert to a mixed phase of β-P and γ-P under biaxial strain, while the Stone-Wales defect (SW-2) in MBP can serve as an excellent 'phase transition catalyzer', significantly decreasing the critical strain for phase transition and increasing the homogeneity of the phase transition. The biaxial strain state (i.e. the strain components in the armchair and zigzag direction) and loading mode (i.e. the proportional and staged loading) have significant effects on the phase transition of MBP. In general, the phase transition of MBP is driven by the tension strain in the armchair direction, but large tension or compression strain in the zigzag direction can also promote the phase transition. Besides, MBP has a larger fracture strain under staged loading, generating a more uniform phase transition structure. The effects of curvature and SW-2 defect concentration on the phase transition of MBP are also studied, which shows an easier phase transition for a larger curvature and higher SW-2 defect concentration. The systematic results presented herein provide useful insights for designing and tuning the structure of MBP through phase transition facilitated by strain and defect engineering.
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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".