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Record W4406082471 · doi:10.1021/acsenergylett.4c03271

Capacity Decay in LiNiO <sub>2</sub> : An Atomistic Kinetic Picture

2025· article· en· W4406082471 on OpenAlex
Penghao Xiao

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenueACS Energy Letters · 2025
Typearticle
Languageen
FieldEngineering
TopicAdvancements in Battery Materials
Canadian institutionsDalhousie University
FundersNatural Sciences and Engineering Research Council of Canada
KeywordsSuperlatticeMaterials sciencePhase (matter)Thermal diffusivityVacancy defectChemical physicsLimitingKinetic energyElectrochemistryCondensed matter physicsRange (aeronautics)DiffusionCrystallographyThermodynamicsElectrodeComposite materialPhysical chemistryChemistryOptoelectronics

Abstract

fetched live from OpenAlex

High-Ni layered oxides experience significant capacity decay over cycling, but the underlying mechanisms remain controversial. Using atomistic simulations, the electrochemical behavior of the fatigue phase is reproduced: a surface densified phase traps the last 25% of Li at the end of charge, while discharge remains unimpeded. When the Li content falls to 25%, the remaining Li is locked into a superlattice, making the creation of Li vacancies the rate-limiting step for further delithiation. After cycling, the surface densified phase resembles Ni 5 O 8, with 25% Ni in the Li layer forming a similar superlattice. Ni pins nearby Li, suppressing Li vacancy formation at the surface and kinetically trapping Li inside. Meanwhile, the Ni 5 O 8 phase exhibits high diffusivity for Li interstitials in the superlattice, which explains the minimal resistance increase during discharge at the same Li content. Further densification leads to a surface phase that hinders both the charge and discharge across the entire voltage range.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.109
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

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.

Opus teacher head0.007
GPT teacher head0.209
Teacher spread0.202 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it