Mechanical and electronic properties of Ti<sub>2</sub>AlN and Ti<sub>4</sub>AlN<sub>3</sub>: a first-principles study
Bibliographic record
Abstract
Investigations into the electronic properties, elastic properties, and ideal tensile strengths for Ti 2 AlN and Ti 4 AlN 3 were conducted using first-principles density functional calculations. The electronic band structures and density of states show metallic conductivity in which Ti 3d states dominate for Ti 2 AlN and Ti 4 AlN 3 . Moreover, the hybridization peak of Ti 3d and N 2p lies at a lower energy than that of Ti 3d and Al 3p, which suggests that the Ti 3d – N 2p bond is stronger than the Ti 3d – Al 3p bond. The variations of elastic constants with pressure indicate that Ti 2 AlN and Ti 4 AlN 3 possess higher mechanical stability in the pressure range 0–100 GPa. By calculating the bulk-modulus-to-shear-modulus ratio and Cauchy pressure, we predict that Ti 2 AlN and Ti 4 AlN 3 are brittle. We show that the structural failure of these ternary compounds can be ascribed to the breakage of weak Ti–Al bonds under uniaxial tension and that layered structural stability is determined by the strength of the Ti–Al bond under tensile deformation.
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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 | 0.000 |
| 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 | 0.001 | 0.000 |
| 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".