Thermodynamically‐Driven Phase Engineering and Reconstruction Deduction of Medium‐Entropy Prussian Blue Analogue Nanocrystals
Bibliographic record
Abstract
Prussian blue analogs (PBAs) are exemplary precursors for the synthesis of a diverse array of derivatives.Yet, the intricate mechanisms underlying phase transitions in these multifaceted frameworks remain a formidable challenge. In this study, a machine learning-guided analysis of phase transitions in a medium-entropy PBA system is delineated, utilizing an array of descriptors that encompass crystallographic phases, structural subtleties, and fluctuations in multimetal valence states. By integrating multimodal simulations with experimental validation, a thermodynamics-driven phase transformation model for medium-entropy PBA is established and accurately predicted the critical synthesis parameters. A constellation of advanced techniques-including atomic force microscopy coupled with Kelvin probe force microscopy for individual nanoparticles, X-ray absorption spectroscopy, operando ultraviolet-visible spectroscopy, in situ X-ray diffraction, theoretical calculations, and multiphysics simulations-substantiated that the iron oxide@NiCoZnFe-PBA exhibits both exceptional stability and remarkable electrochemical activity. This investigation provides profound insights into the phase transition dynamics of polymetallic complexes and propels the rational design of other thermally-induced derivatives.
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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) | 0.000 | 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 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".