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, ¶,}

Crystal structures of (a) Fe₂(MoO₄)₃and (b) A₂Fe₂(MoO₄)₃. (c) Formation energies ofA_xFe₂(MoO₄)₃at differentxvalues (A= Li or Na). Optimized lattice parameters of (d) Li_xFe₂(MoO₄)₃and (e) Na_xFe₂(MoO₄)₃at differentxvalues.^[81]