Molecular dynamics simulation of lithium ion diffusion in LiCoO2 cathode material

摘要: Abstract In this study, lithium ion (Li + ) diffusion inside cobalt oxide (LiCoO 2 as a cathode material is investigated using molecular dynamics (MD) simulation. The effect of some important parameters such voltage, Li content, and axis on coefficient value explored compared with the experimental data. results show that in LiCoO order 10 − 12 to − 13 cm /s, which agreement Increased voltage decreased content raise coefficient. addition, comparison along different axes crystal layer reveals transporting ions direction perpendicular layers more difficult than them parallel layers. It can decrease by about 20%, especially at high low content. But both directions has same magnitude, may explain values various methods. Replacing Co 3 + Fe for increasing capacity stability slightly diminish coefficient, results.