First principles studies of silicon as a negative electrode material for lithium-ion batteries
Bibliographic record
Abstract
An investigation of Li–Si alloys using density functional theory is presented. Various calculation methods and pseudopotentials are analyzed to best reproduce the potential versus composition curve of a Li/Li x Si electrochemical cell at high temperature using the experimentally observed Li–Si phases. Total energy calculations, structural optimizations, and bulk modulus estimations were completed for the Si, Li 12 Si 7 , Li 7 Si 3 , Li 13 Si 4 , Li 15 Si 4 , Li 22 Si 5 , and Li phases. The potential plateaus of the co-existing phase regions, obtained using the projector augmented wave (PAW) method, have an average absolute error of 31 mV with respect to experiment. The Li 7 Si 3 and Li 15 Si 4 compositions are discussed and the Li 15 Si 4 phase is found to have a lower bulk modulus relative to the other phases.
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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) | 0.000 | 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) | 0.000 | 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".