Molecular Dynamics Simulations of CdTe / CdS Heteroepitaxy - Effect of Substrate Orientation
Bibliographic record
Abstract
Molecular dynamics simulations were used to catalogue atomic scale structures of CdTe films grown on eight wurtzite (wz) and zinc-blende (zb) CdS surfaces. Polytypism, grain boundaries, dislocations and other film defects were detected. Dislocation lines were distributed in three distinct ways. For the growths on the wz {0001} and zb {111} surfaces, dislocations were found throughout the epilayers and formed a network at the interface. The dislocations within the films grown on the wz {1100}, wz {1120}, zb {110}, zb {010}, and zb {1/10 1 1/10} surfaces formed an interface network and also threaded from the interface towards the film’s surface. In contrast, the growth on the zb {112} surface only had dislocations localized to the interface. This film exhibited a different orientation from the substrate to reduce the lattice mismatch strain energies, and therefore, its misfit dislocation density. Our study indicates that the substrate orientation could be utilized to modify the morphology of dislocation networks in lattice mismatched multi-layered systems.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 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) | 0.005 | 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".