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, ¶,}

STEM images of partially sodiated Fe₂(MoO₄)₃at (a) 1/4, (b) 1/2 and (c) 3/4 discharged states viewed along the [001] projection and their corresponding simulated ABF images (d), (e) and (f). Repeated unit structures are labeled by green ellipses. The Na occupied sites are marked by yellow circles and the unoccupied sites are marked by white circles in (a), (b) and (c).^[81]