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Revealing Li Staging Process in Graphite via a Genetic Algorithm Coupled with a Machine-Learning Interatomic

Yong Hui Kim1, Ji Hoon Kim1, Seong Chan Cho1

  • 1School of Chemical Engineering, Sungkyunkwan University, Seobu-ro 2066, Jangan-gu, Suwon-si, Gyeonggi-do 16419, Republic of Korea.

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Researchers uncovered a unified mechanism for lithium intercalation in graphite anodes, crucial for Li-ion battery performance. This discovery clarifies the complex staging process and aids in predicting anode durability.

Keywords:
Li orderingsgenetic algorithmgraphite anodemachine-learning interatomic potentialstacking transitionstaging process

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Graphite is the primary anode material in Li-ion batteries.
  • The Li intercalation mechanism (staging) in graphite is not fully understood.
  • Coupling between graphite stacking and Li ordering complicates analysis.

Purpose of the Study:

  • To elucidate the Li intercalation mechanism in graphite anodes.
  • To identify stable LiₓC structures across various states of charge (SOC).
  • To develop a unified interpretation of graphite staging.

Main Methods:

  • A decoupling strategy separating local and global aspects of intercalation.
  • Analysis of AA and AB stacking stability as a function of SOC.
  • Genetic algorithm (GA) combined with machine-learning interatomic potential (MLIP) for large-scale configuration sampling.
  • Density functional theory (DFT) calculations.

Main Results:

  • Established SOC thresholds for graphite stacking stability.
  • Identified thermodynamically preferred Li ordering.
  • Revealed a van der Waals (vdW)-driven unified intercalation mechanism.
  • Demonstrated how C-C, Li-C, and Li-Li interactions evolve with SOC.

Conclusions:

  • Resolved longstanding ambiguities in graphite staging.
  • Provided a framework for predicting graphite anode performance and durability.
  • Highlighted the importance of vdW interactions in Li intercalation.