Structural transformation and dynamical heterogeneity in Germania melt under compression: molecular dynamic simulation
Bibliographic record
Abstract
The structural transformation and dynamical heterogeneity in Germania (GeO2) are investigated via molecular dynamics (MD) simulation. The MD model with 5499 atoms was constructed under pressure up to 150 GPa and at a temperature of 3500 K. The structural transformation mechanism has been studied by observing domain structures and boundary oxygen atoms. The simulation result reveals that GeO2 consists of separate domains and boundaries in its melt structure. Under compression, the structure of GeO2 changes gradually and represents many types of structures. The melt structure exhibits many structural domains Dx, and polymorphism appears at pressures of 12 and 20 GPa. The change of tetrahedral structure to octahedral structure in germanium coordination occurred in parallel with the process of merging and splitting of domain structure. Moreover, the existence of high- and low-density phases in GeO2 melt is indicated. The high-density phase is D6 domain and boundary oxygen while the low-density phase is D4 and D5 domain. The compression mechanism in GeO2 melt mainly is a reduction of average Voronoi volume of oxygen and Voronoi volume of D6, boundary atoms oxygen. Furthermore, we find the dynamical heterogeneity at ambient pressure. The separate “fast” regions and “slow” regions in GeO2 are detected via link-cluster function.
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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 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".