A comparative AIMD study of electronic excitation-induced amorphization in 3C-SiC, TiC, and ZrC
Bibliographic record
Abstract
In the present study, an ab initio molecular dynamics (AIMD) method was employed to investigate the effect of electronic excitation on the micro-structural evolution of 3C-SiC, TiC, and ZrC. The AIMD results demonstrated that electron excitation induces a crystalline-to-amorphous phase transition in all carbide compounds. The determined threshold electronic excitation concentration for 3C-SiC, TiC, and ZrC at 300 K is 4.06%, 5.28%, and 4.26%, respectively. The mean square displacement of C atoms is larger than those of Si, Zr, and Ti atoms, which results from the smaller atomic mass of the C atom. These results indicate that the structural amorphization of 3C-SiC, TiC, and ZrC is primarily attributed to the displacement of C atoms. It is noted that amorphization induced by electronic excitation represents a solid–solid transition rather than a solid–liquid transition. It is further verified that the ⟨Si−C⟩ bond is a covalent characteristic, whereas the ⟨Ti−C⟩ or ⟨Zr−C⟩ bond is a mixture of ionic, metallic, and covalent characteristics, which may lead to different radiation tolerances of carbide compounds. The present results suggest that electronic excitation may contribute to the structural amorphization of carbides under low- or medium-energy electron and ion irradiation, and advance the fundamental comprehension of the radiation resistances of carbide compounds.
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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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".