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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.23251 |
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| _version_ | 1866910028556926976 |
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| author | Yang, Qifan Fu, Xiao Gong, Xuhe Lian, Jingchen Wang, Liqi Xiao, Ruijuan Hu, Yong-Sheng Li, Hong |
| author_facet | Yang, Qifan Fu, Xiao Gong, Xuhe Lian, Jingchen Wang, Liqi Xiao, Ruijuan Hu, Yong-Sheng Li, Hong |
| contents | Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through atomistic simulations of 32 amorphous Li-M-X systems (M = B, Al, Si, P; X = F, Cl, Br, I, O, S, Se, N). We identify four structure types governed by a rule that saturated M-X groups with more negative charges preferentially form M-X-M chains, identify paddle-wheel and cooperative migration as two favorable transport mechanisms that are significantly enhanced in amorphous structures. We also pinpoint Oxides and fluorides as optimal for electrochemical and hydrolytic stability, and reveal bulk modulus as a simple predictor for $Li^+$ mobility. These insights are integrated into a practical design diagram, providing a novel and valuable framework for advancing high-performance amorphous SSEs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_23251 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Design principles for amorphous solid-state electrolytes Yang, Qifan Fu, Xiao Gong, Xuhe Lian, Jingchen Wang, Liqi Xiao, Ruijuan Hu, Yong-Sheng Li, Hong Materials Science Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through atomistic simulations of 32 amorphous Li-M-X systems (M = B, Al, Si, P; X = F, Cl, Br, I, O, S, Se, N). We identify four structure types governed by a rule that saturated M-X groups with more negative charges preferentially form M-X-M chains, identify paddle-wheel and cooperative migration as two favorable transport mechanisms that are significantly enhanced in amorphous structures. We also pinpoint Oxides and fluorides as optimal for electrochemical and hydrolytic stability, and reveal bulk modulus as a simple predictor for $Li^+$ mobility. These insights are integrated into a practical design diagram, providing a novel and valuable framework for advancing high-performance amorphous SSEs. |
| title | Design principles for amorphous solid-state electrolytes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.23251 |