Building upon the prior report regarding grain boundaries simulation in lithium-ion battery cathodes , we constructed a supercell featuring a tilt grain boundary (GB), specifically with low-index plane (Σ3 (011) ) contains 336 atoms, in accordance with the principle of coincidence site lattice (CSL) theory using QunatimATK software package , and we have incorporated an optimized structural refinement process that encompasses multi-step. Initially, we employ MD techniques for annealing, cooling, and energy relaxation. Within these MD simulations, we implemented the canonical ensemble (NVT) coupled with a Nose-Hoover (NHC) thermostat and Martyna-Tobis-Klein (MTK) barostat to ensure stabile temperature and pressure throughout . The simulations are carried out using a time-step (∆t) of 1 fs. In this context, the MD simulations consist of three primary phases for the GB simulations: an annealing stage set at T = 800 K for 10 ps, succeeded by constant temperature of 800 K for 10 ps and followed by vi stepwise quenching from 800 K to 0 K at a rate of 8 × 10 14 Ks -1 . Subsequently, a 1 ps NVT simulation at T = 0 K is conducted to stabilize the system.