The role of FCC tetrahedral subunits in the phase behavior of medium\n sized Lennard-Jones clusters
Bibliographic record
Abstract
The free energy of a 600-atom Lennard-Jones cluster is calculated as a\nfunction of surface and bulk crystallinity in order to study the structural\ntransformations that occur in the core of medium sized clusters. Within the\norder parameter range studied, we find the existence of two free energy minima\nat temperatures near freezing. One minimum, at low values of both bulk and\nsurface order, belongs to the liquid phase. The second minimum exhibits a\nhighly ordered core with a disordered surface and is related to structures\ncontaining a single FCC-tetrahedral subunit, with an edge length of seven atoms\n(l=7), located in the particle core. At lower temperatures, a third minimum\nappears at intermediate values of the bulk order parameter which is shown to be\nrelated to the formation of multiple l=6 tetrahedra in the core of the cluster.\nWe also use molecular dynamics simulations to follow a series of nucleation\nevents and find that the clusters freeze to structures containing l=5,6,7 and 8\nsized tetrahedra as well as those containing no tetrahedral units. The\nstructural correlations between bulk and surface order with the size of the\ntetrahedral units in the cluster core are examined. Finally, the relationships\nbetween the formation of FCC tetrahedral subunits in the core, the phase\nbehavior of medium sized clusters and the nucleation of noncrystalline global\nstructures such as icosahedra and decahedra are discussed.\n
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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 | 0.001 | 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".