Temperature‐dependent self‐trapped exciton relaxation in alkali halides: molecular dynamics study
Bibliographic record
Abstract
Abstract New molecular dynamics (MD) simulations of the relaxation of self‐trapped excitons (STE) in NaCl have been performed with a cluster size of 1055 atoms at temperatures in the range 15 K to 300 K. For the first time, significantly different relaxation end products are obtained at a given temperature depending on the choice of the intitial atomic positions and velocities. From 15 K to 65 K, either the STE or a Frenkel defect pair can be found at the end of a few picoseconds. Between 65 K and 150 K only Frenkel defects are found after the same interval. At 250 K and above, STEs and Frenkel defects are again both found as end products after a few picoseconds, presumably as a result of large amplitude atomic motions which hinder the coherent process to be discussed. Within a limited statistical basis, it has been possible to estimate a defect formation rate, which peaks around 100 K. The result is interpreted as an indication of stochastic resonance. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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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 | 0.000 | 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) | 0.001 | 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".