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Title: Multi-scale simulation of the stability and diffusion of lithium in the presence of a 90° partial dislocation in silicon

The stable positions, binding energies, and dynamic properties of Li impurity in the presence of a 90° partial dislocation in Si have been studied by using the multi-scale simulation method. The corresponding results are compared with the defect-free Si crystal in order to reflect how the dislocation defect affects the performances of Li-ion batteries (LIBs) at the atomic level. It is found that the inserted Li atom in the dislocation core and nearest regions is more stable, since the binding energies are 0.13 eV to 0.52 eV larger than the bulk Si. Moreover, it is easier for Li atom to diffuse into those defect areas and harder to diffuse out. Thus, Li dopant may tend to congregate in the dislocation core and nearest regions. On the other side, the 90° partial dislocation can glide in the (111) plane accompanied by the diffusion of Li impurity along the pentagon ring of core. In addition, the spacious heptagon ring of dislocation core can lower the migration barrier of Li atom from 0.63 eV to 0.34 eV, which will enhance the motion of the dopant. Therefore, the presence of 90° partial dislocations may provide a fast and favorable diffusion path for the congregated Li impurity, which finallymore » facilitates the lithiation of LIBs.« less
Authors:
; ; ;  [1] ;  [2] ; ;  [3]
  1. College of Aerospace and Civil Engineering, Harbin Engineering University, Harbin 150001 (China)
  2. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093 (China)
  3. Department of Astronautical Science and Mechanics, Harbin Institute of Technology, Harbin 150001 (China)
Publication Date:
OSTI Identifier:
22402713
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; BINDING ENERGY; CRYSTALS; DIFFUSION BARRIERS; DISLOCATIONS; EV RANGE; IMPURITIES; LITHIUM; LITHIUM IONS; PERFORMANCE; SILICON; SIMULATION