Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB <sub>4</sub> as a hard material
Bibliographic record
Abstract
Using the first-principles calculations based on spin density functional theory (DFT), we investigate the structure, elastic properties, and electronic structure of Pnnm -CrB 4 . It is found that Pnnm -CrB 4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio indicate that CrB 4 is an incompressible material. Vicker’s hardness of Pnnm -CrB 4 is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that Pnnm -CrB> 4 has the metallic character and there exist strong B–B and Cr–B bonds in the compound, which are further confirmed by Bader’s quantum theory of atoms in molecules (QTAIM). Thermodynamic properties are also investigated.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".