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 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 | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 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) | 0.001 | 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".