Structural and relative stabilities, electronic properties and possible reactive routing of osmium and ruthenium borides from first-principles calculations
Bibliographic record
Abstract
First-principles calculations are employed to provide a fundamental understanding of the structural features and relative stability, mechanical and electronic properties and possible reactive route for osmium and ruthenium borides. The structural searches and calculations of the formation enthalpy identify a low-energy monoclinic phase for OsB3 with P2(1)/m symmetry, an orthorhombic phase for OsB4 with Pmmn symmetry, an orthorhombic phase for RuB3 with Pnma symmetry and a hexagonal phase for RuB4 with P63/mmc symmetry. Also, the structure transition at high pressure is also predicted for MB3 and MB4 (M = Os and Ru). Moreover, among the borides, orthorhombic RuB3 and OsB4 phases are predicted to be potential hard materials with estimated Vickers hardness values of 26.3 and 31.3 GPa, respectively. The analysis on the electronic properties and crystal orbital Hamilton population shows that the directional boron-boron networks, together with the strong metal-boron bonds, are responsible for their excellent mechanical properties. Relative enthalpy calculations with respect to possible constituents are also investigated to assess the prospects for phase formation and an attempt at high-pressure synthesis is suggested to obtain osmium and ruthenium tri- and tetra-borides.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".