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 (Al 2 O 3 )·2(SiO 2 ) (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 TO x (T is Al or Si; x = 4, 5, 6). The topology of basic structural units at different pressures is identical. Two adjacent units TO x are linked to each other through common oxygen atoms and form a continuous random network of basic structural units TO x . The different aluminium silicate states result from the difference of the fraction of units TO x and their spatial distributions. The coordination units (triclusters) OAl 3 and OSi 3 and (tetraclusters) OAl 4 and OSi 4 result in AlO x -rich and SiO x -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: TO 4 , TO 5 , and TO 6 structural phases. The size of TO 4 structural phase regions decreases and the size of TO 6 structural phase regions increases as pressure increases. Inversely, the size of TO 5 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 TO 4 structural phase (at low pressure) to TO 6 structural phase (at high pressure).
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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 | 0.000 | 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".