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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 (MD) limited by the geometric scales of the model of Silicon functionalized graphenen (SFG) as lithium ion batteries anode material, some full atomic models of SFG were established using Tersoff potential and Lennard-Jones potential, and used to calculate the modulus and the adhesion properties. What’s more, the assertion of mechanical equilibrium condition and energy conservation between full atomic and coarse-grain models through elastic strain energy were enforced to arrive at model parameters. The model of SFG coarse-grain bead-spring elements and its system energy function were obtained via full atomic simulations. Finally, the validity of the SFG coarse-grain model was verified by comparing the tensile property of coarse-grain model with full atoms model.
Highlights
Silicon functionalized graphenen (SFG) [1] is an anode material for lithium ion batteries, which was prepared via ultrasonication by American scientist Zhao and his team in 2011
It was found that the configuration of SFG could accommodate large volume variations effectively during charge/discharge cycle, it increase and enhance the anode metarial reversible capacity, the cycle life and charge/discharge rates
The focal point of this paper is to establish a multi-scale coarse-grain model that can replicate the mechanical behavior of SFG
Summary
SFG [1] is an anode material for lithium ion batteries, which was prepared via ultrasonication by American scientist Zhao and his team in 2011. It was found that the configuration of SFG could accommodate large volume variations effectively during charge/discharge cycle, it increase and enhance the anode metarial reversible capacity, the cycle life and charge/discharge rates. The focal point of this paper is to establish a multi-scale coarse-grain model that can replicate the mechanical behavior of SFG. A series of full atoms models of SFG were established to calculate the mechanical test cases such as tensile, shear and adsorption via classical molecular dynamics (MD). The MD simulations are performed using the code large-scale atomic molecular massively parallel simulator (LAMMPS) [2]
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