Advanced characterization and calculation methods for rechargeable battery materials in multiple scales

Li Xin-Yan^{1, 2}, Weng Su-Ting^{1, 2}, Gu Lin^{1, 2, 3, †}

Simulated reaction between Li and FeF₂ on the (001) surface of FeF₂. Fe–F bond is yellow, and Li–F bond is red. (a) System with 72 Li⁺ already shows the growth of Fe metal cluster. (b) 288 Li⁺ with a glassy Li–F region. (c) 360 Li⁺, crystalline LiF is observed at the left corner. (d) 864 Li⁺, crystalline LiF grows.^[34]