Deep insight into the defect structure, lithium diffusion kinetics and deintercalation study on β-LiVOPO4cathode material by atomistic simulation method

•The Li+migration mechanism is determined by DFT together with MD.•Li frenkel defect, Li/V anti-site and Li+vacancies are the main intrinsic defects in the lattice.•The SOC (state of charge) dependency of Li+diffusion coefficients are fully revealed.•Li+intercalation/deintercalation mechanism and phase evolution are determined by cluster expansion.