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 Cu2S and its nondirect thermal conductivity estimation. We also discover that the apparent quasi-diffusive behavior conjectured previously for Cu2S 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 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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.000 | 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 teacher head, 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".