Thermal Conductivity of High-Temperature Phases of Cu<sub>2</sub>S from <i>Ab Initio</i> Molecular Dynamics: Advent of Lattice-Site Hopping
Bibliographic record
Abstract
The nontoxic, earth-abundant compound copper sulfide is fascinating in its thermal and putative quasi-diffusive behavior, especially in its high-temperature phases (above ambient temperature). Indeed, gauging its possible promising thermoelectric performance is an important endeavor for a variety of industrial and geophysical applications. Here, we apply state-of-the-art ab initio molecular dynamics with the Einstein approach to evaluate the thermal conductivity of two higher temperature phases at 450 and 700 K, obtaining a semiquantitative agreement with experiment, especially when considering the nature of the powder sample Cu 2 S and its nondirect thermal conductivity estimation. We also discover that the apparent quasi-diffusive behavior conjectured previously for Cu 2 S in its phase at circa 700 K arises in fact from lattice-site hopping, belying notions of its liquid nature.
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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".