Glass forming phase diagram and local structure of Kob–Andersen binary Lennard-Jones nanoparticles
Bibliographic record
Abstract
Molecular dynamics simulation is used to study glass formation in Kob–Andersen binary Lennard-Jones nanoparticles and determine the glass forming phase diagram for the system as a function of composition. The radial distribution function, a Steinhardt bond–orientational order parameter, and favored local structure analysis are used to distinguish between glassy and ordered systems. We find that surface enrichment of the large atoms alters the nanoparticle core composition, leading to an overall shift of the glass forming region to lower small atom mole fractions, relative to the bulk system. At small atom mole fraction, xB = 0.1, the nanoparticles form a solid with an amorphous core, enriched with the small atoms, surrounded by a partially ordered surface region, enriched with the large atom component. The most disordered glass nanoparticles occur at xB ≈ 0.3, but the surface–core enrichment leads to the crystallization of the nanoparticle to the CsCl crystal above xB ≈ 0.35, which is lower than observed in the bulk. The glass transition temperatures of the nanoparticles are also significantly reduced. This allows the liquid to remain dynamic to low temperatures and sample the low energy inherent structure minima on the potential energy surface containing a high abundance of favoured local structures.
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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 | 0.001 |
| 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".