Computer Simulation of Few-Layer Graphene Intercalated by Lithium for Power Sources

Abstract

Results of computational study of few-layer graphene (FLG) nanostructures as storing cells for Li are presented. Results of modeling revealed some features of these systems, which can cause dimensional instabilities and shortening of the life time of Li-based power sources. Some peculiarities of lithium diffusion motion in structural defect zones and near the edges of few-layer graphene planes have been studied. Simulations and density functional theory calculations performed allow of predicting that dimensional stability and stiffness of FLG can be in significant measure improved by the structural bridge-like radiation defects. (C) The Author(s) 2015. Published by ECS. All rights reserved.