Vibrational dynamics in H+-substituted forsterite: A first-principles molecular dynamics study
Bibliographic record
Abstract
The vibrational spectra of H-substituted forsterite (MgSiO4H2) in which the Mg2+ at the M1 or M2 site is replaced by two H ions have been investigated by first-principles molecular dynamics calculations. Infrared spectra have been obtained and assigned with the aid of atomic vibrational density of states and the analysis of the atom radial distribution functions. It is shown that the proton dynamics are different at the M1 and M2 site. In the latter case, the proton does not remain bound to a single O atom but hops between O atoms in close proximity. This fluxional motion is highly temperature dependent. These fluxional motions results in substantially lower energy O-H stretching vibrations spanning a broad frequency range from 2000 to 3000 cm-1. The present results will be useful for the characterization of the IR spectrum of H+-substituted (leached) olivine under ambient conditions.
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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".