LixCoO2 from the perspectives of both the TM interlayers' relative glides and the strain accumulation at interfaces existing in the partial-delithiated LixCoO2. This can be regarded as another possible origin for the structural degradations of LiCoO2. Distinct from their simulations with larger scales to capture the strain accumulations, we focus on the degradation mechanism of the atomic scale TM-migration-induced oxygen dimer formations. The key insights obtained from our modeling are that (1) the Co migration's order exhibits a local feature; (2) the formation of Co vacancy clusters is a prerequisite for inducing the oxygen sublattice's instability. From the perspective of materials' design, a question naturally arises: how to suppress the formation of Co vacancy clusters and the associated oxygen dimer combination? Experimentally, introducing dopants into cathode materials is an effective strategy to promote the cyclic stability at a highvoltage condition. However, the exact mechanism of the dopants' stabilization effect needs more detailed understanding. We then employ DFT atomic models to investigate how the dopants affect the kinetics of the Co migrations and the oxygen dimer formation in the last part of this work.