Atomistic mechanisms of phase nucleation and propagation in a model two-dimensional system
Bibliographic record
Abstract
We present a computational study on the solid–solid phase transition of a model two-dimensional system between hexagonal and square phases under pressure. The atomistic mechanism of phase nucleation and propagation are determined using solid-state Dimer and nudged elastic band (NEB) methods. The Dimer is applied to identify the saddle configurations and NEB is applied to generate the transition minimum energy path (MEP) using the outputs of Dimer. Both the atomic and cell degrees of freedom are used in saddle search, allowing us to capture the critical nuclei with relatively small supercells. It is found that the phase nucleation in the model material is triggered by the localized shear deformation that comes from the relative shift between two adjacent atomic layers. In addition to the conventional layer-by-layer phase propagation, an interesting defect-assisted low barrier propagation path is identified in the hexagonal to square phase transition. The study demonstrates the significance of using the Dimer method in exploring unknown transition paths without a priori assumption. The results of this study also shed light on phase transition mechanisms of other solid-state and colloidal systems.
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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".