Numerical simulation of functioning a silicene anode of a lithium-ion battery

AY Galashev, JOURNAL OF COMPUTATIONAL SCIENCE, 64, 101835 (2022).

DOI: 10.1016/j.jocs.2022.101835

The development of next generation lithium-ion batteries (LIB) requires stable anodes with high capacity and long service life. In this work, the molecular dynamics method is used to study the functioning of a combined anode constructed from a nickel plate and two layers of silicene. Such anodes demonstrate high efficiency as opposed to similar anodes with supporting plates made of other metals. The creation of monovacancies in sili-cene increases the capacity of the anode. The ultimate stresses and strains of a nickel plate and a silicene sheet under uniaxial tension are calculated. When lithium is intercalated into the silicene channel, significant fluc-tuations in the value of its self-diffusion coefficient are observed. The most significant effect of polyvacancies in the channel walls on the lithium packing in it is manifested at small values of the number of nearest neighbors and small angles of their mutual arrangement. Four-and five-membered rings are most often found in packings of lithium atoms in a channel. The strength of silicene with monovacancies and its adhesion to the nickel plate are sufficient to ensure long and trouble-free operation of the anode in LIB.

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