Interface energies of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>100</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow><mml:mrow><mml:mtext>YSZ</mml:mtext></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>111</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow><mml:mrow><mml:mtext>YSZ</mml:mtext></mml:mrow></mml:msub></mml:mrow></mml:math>epitaxial islands on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>0001</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow><mml:mrow><mml:mi>α</mml:mi><mml:msub><mml:mrow><mml:mtext>-Al</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:msub></mml:mrow></mml:math>substrates from first principles
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Bibliographic record
Abstract
We present an ab initio study of the interface energies of cubic yttria-stabilized zirconia (YSZ) epitaxial layers on a ${(0001)}_{\ensuremath{\alpha}{\text{-Al}}_{2}{\text{O}}_{3}}$ substrate. The interfaces are modeled using a supercell geometry and the calculations are carried out in the framework of density-functional theory (DFT) and the local-density approximation (LDA) using the projector augmented wave (PAW) pseudopotential approach. Our calculations clearly establish the existence of competing growth mechanisms between ${(111)}_{\text{YSZ}}\ensuremath{\parallel}{(0001)}_{\ensuremath{\alpha}{\text{-Al}}_{2}{\text{O}}_{3}}$ and ${(100)}_{\text{YSZ}}\ensuremath{\parallel}{(0001)}_{\ensuremath{\alpha}{\text{-Al}}_{2}{\text{O}}_{3}}$ interfaces. This result is central to understanding the behavior of YSZ thin solid film islanding on ${(0001)}_{\ensuremath{\alpha}{\text{-Al}}_{2}{\text{O}}_{3}}$ substrates, either flat or in presence of defects.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.014 | 0.016 |
| Meta-epidemiology (narrow) | 0.008 | 0.017 |
| Meta-epidemiology (broad) | 0.003 | 0.016 |
| Bibliometrics | 0.005 | 0.011 |
| Science and technology studies | 0.012 | 0.017 |
| Scholarly communication | 0.013 | 0.013 |
| Open science | 0.020 | 0.017 |
| Research integrity | 0.018 | 0.015 |
| Insufficient payload (model declined to judge) | 0.917 | 0.016 |
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 it