Coordination and polyamorphism of aluminium silicate under high pressure: insight from analysis and visualization of molecular dynamics data
Bibliographic record
Abstract
The amorphous aluminium silicate (Al2O3)·2(SiO2) (abbreviated as AS2) is investigated using a molecular dynamics simulation with the Born–Mayer potential. The models of amorphous AS2 are constructed in a wide pressure range. The results show that the structure of AS2 mainly consists of the basic structural units TOx (T is Al or Si; x = 4, 5, 6). The topology of basic structural units at different pressures is identical. Two adjacent units TOx are linked to each other through common oxygen atoms and form a continuous random network of basic structural units TOx. The different aluminium silicate states result from the difference of the fraction of units TOx and their spatial distributions. The coordination units (triclusters) OAl3 and OSi3 and (tetraclusters) OAl4 and OSi4 result in AlOx-rich and SiOx-rich regions, and this is the origin of the microphase separation. Regarding the polymorphism, it can be seen that the structure of AS2 comprises three structural phases: TO4, TO5, and TO6 structural phases. The size of TO4 structural phase regions decreases and the size of TO6 structural phase regions increases as pressure increases. Inversely, the size of TO5 structural phase regions increases to a maximum value and then decreases as pressure increases. In the considered pressure range, with increasing pressure, there is a transformation from TO4 structural phase (at low pressure) to TO6 structural phase (at high pressure).
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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 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".