Atomistic Simulation Study of Mixed-Metal Oxide (LiNi_1/3Co_1/3Mn_1/3O₂) Cathode Material for Lithium Ion Battery

Abstract

Using atomistic simulation with empirical potential parameters, a layered metal oxide (LiNi1/3Co1/3Mn1/3O2) as cathode material for lithium ion battery is investigated in terms of energetics and dynamics. Structural characteristics, defect chemistry, and doping effects are determined by atomistic energetics calculation, which has been developed by Islam et al., while dynamics properties are characterized by molecular dynamics simulation. The core–shell model with empirical force fields reproduced the unit-cell parameters, which are well matched with the experimental data. With regard to the intrinsic defects, the calculated results indicate that the antisite defect, in which Li+ and Ni2+ exchange positions, is most favorable. In the isovalent doped systems, the solution energy increases with increasing disparity in size between dopant and host ion. In addition, it is found that ions become more mobile due to growing thermal motions with increasing temperature and the local mobility is anisotropic.