Multi-scale computation methods: Their applications in lithium-ion battery research and development

Shi Siqi^{1, 2, †,}, Gao Jian², Liu Yue^{3, ‡,}, Zhao Yan¹, Wu Qu¹, Ju Wangwei³, Ouyang Chuying^{4, §,}, Xiao Ruijuan^{5, ¶,}

Energy profile, transition-state structure (upper left inset), and schematic diagram of diffusion pathway (upper right inset) ofdiffusion from site A_ialong the [010] direction following the (a) knock-off and (b) direct-hopping mechanisms. In all the atomic structures, the lines sketch the perfect Li₂CO₃crystalline structure.^[43,44]