Phonon DOS-Based Machine Learning Model for Designing High-Performance Solid Electrolytes in Li-Ion Batteries

Figure 7

(a) The structure of LiGe₂(PO₄)₃ used as a prototype to generate new virtual compounds with nonrelaxed structures, for which the total phonon band center is to be predicted using the XT-model built in this work, and the related periodic table which is highlighted to the show the chemical substitution in this structure. The substitution procedures used for five other structures are introduced in the supplementary materials (Figures S5 and Table. S4). (b) Histogram of the total phonon band center, as predicted by the XT-model for the nonrelaxed structures constructed based on the NASICON-structured: LiGe₂(PO₄)₃ (). Prediction of the other prototypes, including Garnet type (LLZO): Li₇La₃Zr₂O₁₂ (), perovskite: Li₂TiO₃ (), argyrodites: Li₆PS₅Cl () LGPS: Li₁₀GeP₂S₁₂ (), and LiPS: Li₃PS₄, is presented in the supplementary materials (Figure S6, Table S5). (c–h) The predicted values of the total phonon band center of the nonrelaxed structures constructed based on the various prototypes previously mentioned.