A closer examination of the nature of atomic motion in the interfacial region of crystals upon approaching melting
Bibliographic record
Abstract
Although crystalline materials are often conceptualized as involving a static lattice configuration of particles, it has recently become appreciated that string-like collective particle exchange motion is a ubiquitous and physically important phenomenon in both the melting and interfacial dynamics of crystals. This type of collective motion has been evidenced in melting since early simulations of hard disc melting by Alder et al. [Phys. Rev. Lett. 11(6), 241-243 (1963)], but a general understanding of its origin, along with its impact on melting and the dynamics of crystalline materials, has been rather slow to develop. We explore this phenomenon further by focusing on the interfacial dynamics of a model crystalline Cu material using molecular dynamics simulations where we emphasize the geometrical nature and spatial extent of the atomic trajectories over the timescale that they are caged, and we also quantify string-like collective motion on the timescale of the fast β-relaxation time, τf, i.e., "stringlets." Direct visualization of the atomic trajectories in their cages over the timescale over which the cage persists indicates that they become progressively more anisotropic upon approaching the melting temperature Tm. The stringlets, dominating the large amplitude atomic motion in the fast dynamics regime, are largely localized to the crystal interfacial region and correspond to "excess" modes in the density of states that give rise to a "boson peak." Moreover, interstitial point defects occur in direct association with the stringlets, demonstrating a link between classical defect models of melting and more recent studies of melting emphasizing the role of this kind of collective motion.
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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 | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".