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, ¶,}

(a) Schematics of Fe₂(MoO₄)₃and Li₂Fe₂(MoO₄)₃along the [001] projection. (b) ABF-STEM image of partially lithiated Fe₂(MoO₄)₃at the half-discharged state. Atomic arrangements of Li₂Fe₂(MoO₄)₃and Fe₂(MoO₄)₃are shown as insets in regions 1 and 2, respectively. (c) The corresponding ABF line profile acquired at the purple lines across the boundary (red dashed lines) in (b). Oxygen sites and Li sites are marked by red and black arrows, respectively, in region 1, and the O sites are marked by blue arrows in region 2.^[81]