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September 26, 2025Open Access

Exploring Lithium Diffusion in LiF with Machine Learning Potentials: From Point Defects to Collective Ring Diffusion

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Authors

PAPaolo De AngelisURUmberto RaucciFMFrancesco Mambretti

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Overview

This study demonstrates collective ring diffusion and ionic transport mechanisms in lithium fluoride, suggesting insights for battery design.

Key Points

  • The study uncovers a novel collective ring diffusion mechanism in lithium fluoride, enhancing our understanding of ionic transport.
  • Molecular dynamics simulations with machine learning potentials reveal both vacancy and interstitial diffusion mechanisms.
  • The research indicates that correlated diffusion events may be significant in lithium-ion battery electrolyte regions.
  • Machine learning interatomic potentials proved effective for long timescale simulations, offering a new modeling framework.

Cite This Study

Angelis et al. (2025) studied this question.

synapsesocial.com/papers/68d6c68eb1249cec298b2d99https://doi.org/10.26434/chemrxiv-2025-fv0zl
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