| 초록 |
In this work, the simulation models of undoped and doped crystal with dopants (T=Mn, Co, La and Ce) on iron site substituted were performed by the CASTEP module of Materials studio software 8.0 package. The electronic structures and magnetic properties of T-doped LiFePO4 were studied by ab initio calculations (GGA-PBE) method, with focused on the analysis of the density of states (DOSs) and respect to the spin polarized density of states (SPDOSs) near the Fermi level. The effects of T-doping and the structure indexed have been studied by X-ray diffraction (XRD) patter. In addition, we used the classical molecular dynamics simulation FOR-CITE module, Li+ ion migration of LiFePO4 were also investigated, the mean square displacement parameters (MSD) was used to study Li-ion diffusion the most effective diffusion paths. Radial distribution function (RDF). From molecular dynamics simulation, diffusion coefficients at various temperatures of Li+ ion diffusion process were calculated. |
