fig3

Figure 3. Computational simulation approaches for SEs. (A) Overview of theoretical techniques and representative predictive performance; (B) CI-NEB energy profiles showing Li⁺ migration pathway in LATP. Reproduced with permission from ref.^[64]. Copyright 2017, Springer Nature; (C) AIMD trajectories of Li atoms (white) in LGPS, highlighting the one-dimensional c-axis diffusion. Reproduced with permission from ref.^[26]. Copyright 2012, American Chemical Society; (D) Comparison between AIMD-predicted and experimentally measured lattice parameters of Li₆PS₅Br. Reproduced with permission from ref.^[65]. Copyright 2021, Wiley-VCH; (E) Snapshots from AIMD simulations showing Mg²⁺ migration at the TiO₂ (001) and Mg(BH₄)₂·1.5NH₃ interface. Reproduced with permission from ref.^[58]. Copyright 2022, Elsevier; (F) Calculated intrinsic and decomposition ESW of representative SEs. Reproduced with permission from ref.^[66]. Copyright 2021, American Chemical Society. SE: Solid electrolyte; AIMD: ab initio molecular dynamics; CI-NEB: climbing-image nudged elastic band; LATP: Li_1.3Al_0.3Ti_1.7(PO₄)₃; LGPS: Li₁₀GeP₂S₁₂; ESW: electrochemical stability window.