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Title: Lithium diffusion at Si-C interfaces in Silicon-Graphene composites

Models of intercalated Li and its diffusion in Si-Graphene interfaces are investigated using Density Functional Theory. Results suggest that the presence of interfaces alters the energetics of Li binding and diffusion significantly compared to bare Si or Graphene surfaces. Our results show that cavities along reconstructed Si surface provide diffusion paths for Li. Diffusion barriers calculated along these cavities are significantly lower than penetration barriers to bulk Si. Interaction with Si surface results in graphene defects, creating Li diffusion paths that are confined along the cavities but have still lower barrier than in bulk Si.
 [1] ;  [2] ;  [3] ;  [1] ;  [2]
  1. ORNL
  2. University of Tennessee, Knoxville (UTK)
  3. Oak Ridge National Laboratory (ORNL)
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 5
Research Org:
Oak Ridge National Laboratory (ORNL); Joint Institute for Computational Sciences (JICS)
Sponsoring Org:
ORNL LDRD Director's R&D
Country of Publication:
United States