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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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6]
  1. Joint Institute for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
  2. Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)
  3. Computational Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
  4. (United States)
  5. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
  6. Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)
Publication Date:
OSTI Identifier:
22314527
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DEFECTS; DENSITY FUNCTIONAL METHOD; DIFFUSION BARRIERS; GRAPHENE; LITHIUM; SILICON; SURFACES