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Strong influence of strain gradient on lithium diffusion: flexo-diffusion effect.

Gao Xu1, Feng Hao2, Mouyi Weng3

  • 1State Key Laboratory for Turbulence and Complex Systems & Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871, P.R. China. fangdn@bit.edu.cn.

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|July 16, 2020
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Summary
This summary is machine-generated.

Strain gradients in bilayer graphene significantly impact lithium-ion battery performance by altering lithium diffusion rates. This flexo-diffusion effect offers a new avenue for enhancing battery technology through strain gradient engineering.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Physics

Background:

  • Lithium-ion batteries (LIBs) performance is influenced by external forces and strain.
  • Electromechanical coupling affects lithium diffusion in solid-state electrolytes and electrode materials.

Purpose of the Study:

  • Investigate the effect of strain gradients on lithium diffusion in bilayer graphene (BLG).
  • Introduce and theoretically predict the 'flexo-diffusion' effect.

Main Methods:

  • First-principles calculations to determine Li diffusion barriers.
  • Ab initio molecular dynamics simulations (AIMD) to analyze lattice dynamics and diffusion pathways.

Main Results:

  • Strain gradients in BLG significantly modulate Li diffusion barriers, termed flexo-diffusion.
  • Positive/negative strain gradients decrease/increase Li diffusion barriers, changing diffusion coefficients by orders of magnitude.
  • Strain gradient effects are more pronounced than uniform strain, enhancing ionic conductivity.

Conclusions:

  • Flexo-diffusion is a novel phenomenon driven by asymmetric lattice distortion.
  • Strain gradient engineering presents a new strategy for advancing LIB technologies and rate performance.