Atomistic Understanding of the Difference in Ionic Conduction Between the Alpha and Alpha' Phases of Nasicon LiZr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>
Bibliographic record
Abstract
Lithium-ion batteries presents safety hazards due to their electrolyte. The electrolyte is typically an organic flammable liquid, and their proximity to an oxidizing agent can lead to thermal runaway and explosion in extreme cases. To overcome those inconveniences, the use of solid state electrolyte has been suggested. They are inflammable and exhibit a higher stability. However, their low ionic conductivity (less than 10^-4 S cm-1) hindered so far their use in commercial batteries. LiZr2(PO4)3 in the NASICON structure is a promising solid state electrolyte with attractive Li-ion conductivity of 10^-5 S cm-1 and stability. This compound undergoes a reversible phase transition from a triclinic structure (called alpha') to a rhomboedral one (alpha phase) at 330K. It is experimentally known that the conductivity of the alpha' phase is three orders of magnitude lower than the estimated conductivity of the rhomboedral phase at room temperature. It is however not clear yet to what atomistic mechanism could explain this large difference between two very close structures: the alpha and alpha’ phases. In this work, we have performed an ab initio study of Li diffusion in both alpha and alpha’ phases using ab initio molecular dynamics and nudge elastic band. Based on this computational insight, we identify the differences and similarity between the two phases and shine light on the reason for the higher performance of the alpha phase.
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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 | 0.001 | 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) | 0.003 | 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".