First-charge instabilities of layered-layered lithium-ion-battery materials

Dynamical simulation at 1000 K shows the migration of oxygen ions in delithiated Li_7/6−xNi_1/4Mn_7/12O₂ (with x = 1) from oxygen layers (lower panel, at t = 0) to form O–O pairs (upper panel at t = 35 ps) thereby lowering the energy of charged cathode material.