Coarse-grain model of silicon functionalized graphene as anode material for lithium ion batteries

Abstract

The electronic transport, the storage capacity, and the service life of the anode material for lithium ion batteries will be reduced seriously in the event of the material layering or cracking, so the anode material must have strong mechanical reliability. Firstly, in view of the traditional molecular dynamics limited by the geometric scales of the model of silicon functionalized graphenen (SFG) as lithium ion battery anode material, some full atomic models of SFG are established by using Tersoff potential and Lennard-Jones potential, and used to calculate the modulus and the adhesion properties. What is more, according to the mechanical equilibrium condition and energy conservation and by combining with calculations from full atomic model through adopting the bead-spring structure, the SFG coarse-grain model and its system energy reservation equation are established. Finally, the validity of the SFG coarse-grain model is verified by comparing the tensile property of coarse-grain model with full atoms model.