We performed density functional calculations and molecular dynamics (MD) simulations to study the structural properties of LiMn2O4. The periodic density functional calculations revealed that LiMn2O4 had a locally distorted structure due to the different local structures around Mn3+ and Mn4+. The trajectory plots of Mn3+ in Li0.4Mn2O4 at 300 K obtained by MD simulations indicated that Mn3+ ions moved easily from the 16d site, which is the original position of Mn3+ ion in the spinel structure. It was observed that the Mn3+ ions moved with greater ease at low lithium concentrations, resulting in unstable LixMn2O4 structures.
- Cathode material
- Density functional calculation
- Lithium manganese oxide
- Lithium secondary battery
- Molecular dynamics