Atomistic Simulation Study of Monoclinic Li3V2(PO4)3 as a Cathode Material for Lithium Ion Battery: Structure, Defect Chemistry, Lithium Ion Transport Pathway, and Dynamics

By use of energetics calculation and classical molecular dynamics simulation, the structural characteristics, defect chemistry, Li+ ion migration, and dynamics properties of monoclinic Li3V2(PO4)3, which is one of the promising candidates for lithium ion battery cathode materials, are investigated. The empirical potential parameters reproduce experimentally determined unit-cell parameters with good agreement. It is expected that intrinsic defects such as Frenkel and antisite defects would rarely form due to their high formation energy. Migration energy calculation shows that the Li+ ion mobility is fairly high and strongly anisotropic. From molecular dynamics simulation, diffusion coefficients at various temperatures and activation energies of Li+ ion diffusion process are calculated. In addition, the anisotropic mobility of Li+ ions is confirmed by molecular dynamics simulation.

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