Structural morphologies of high-pressure polymorphs of strontium hydrides
Bibliographic record
Abstract
It is now known that the structure and properties of a material can be significantly altered under extreme compression. In this work, a structural search was performed to investigate the phase stabilities and structures of SrH2n (n = 1-5) in the pressure range of 50-300 GPa. The high-pressure polymorphs reveal a variety of hydrogen structural units ranging from monatomic hydride to linear and bent H3 and spiral polymer chains. A novel graphene like H-layer structure was found to exist in SrH10 at 300 GPa. The structural diversity in the predicted high pressure structures provides an opportunity for an in-depth analysis of the chemical bonding in the high pressure polyhydrides. It is shown from theoretical calculations that the electronegativity of molecular hydrogen is similar to that of group 13 and 14 elements. This resulted in electrons being transferred from Sr to the hydrogen molecules. Thus, a consideration of the number of valence electrons available from Sr that can be shared among the H2 serves as a useful guide to rationalize the structures of the H-moieties. An alternative description of the high pressure structures differing from a previous study is presented here.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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".