Atomic insight into Li$^+$ ion transport in amorphous electrolytes Li$_x$AlO$_y$Cl$_{3+x-2y}$ (0.5 $\leq$ x $\leq$ 1.5, 0.25 $\leq$ y $\leq$ 0.75)
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916410826948608 |
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| author | Qifan, Yang Jing, Xu Xiao, Fu Jingchen, Lian Liqi, Wang Xuhe, Gong Ruijuan, Xiao Hong, Li |
| author_facet | Qifan, Yang Jing, Xu Xiao, Fu Jingchen, Lian Liqi, Wang Xuhe, Gong Ruijuan, Xiao Hong, Li |
| contents | The recent study of viscoelastic amorphous oxychloride electrolytes has opened up a new field of research for solid-state electrolytes. In this work, we chose Li-Al-O-Cl system containing disordered structures with varying O/Cl ratio and Li$^+$ content to study their structural characteristics and ion transport mechanism using ab-initio molecular dynamics (AIMD) simulation and machine learning interatomic potential based molecular dynamics (MLIP-based MD) simulation. It is found that O-doping results in the presence of a skeleton of Al-chains formed by AlOCl tetrahedra and the increase of glass forming ability, causing Cl atoms' rotation around centered-Al within the tetrahedron thus facilitating the motion of Li$^+$ ions. However, further increase of O/Cl ratio decreases the number of rotating Cl atoms, weakening the transport of Li$^+$. So increasing glass forming ability without reducing Cl content or by methods through controlling synthesis conditions, are useful to promote Li$^+$ ion conducting of oxychloride electrolytes. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2409_16712 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomic insight into Li$^+$ ion transport in amorphous electrolytes Li$_x$AlO$_y$Cl$_{3+x-2y}$ (0.5 $\leq$ x $\leq$ 1.5, 0.25 $\leq$ y $\leq$ 0.75) Qifan, Yang Jing, Xu Xiao, Fu Jingchen, Lian Liqi, Wang Xuhe, Gong Ruijuan, Xiao Hong, Li Materials Science Computational Physics The recent study of viscoelastic amorphous oxychloride electrolytes has opened up a new field of research for solid-state electrolytes. In this work, we chose Li-Al-O-Cl system containing disordered structures with varying O/Cl ratio and Li$^+$ content to study their structural characteristics and ion transport mechanism using ab-initio molecular dynamics (AIMD) simulation and machine learning interatomic potential based molecular dynamics (MLIP-based MD) simulation. It is found that O-doping results in the presence of a skeleton of Al-chains formed by AlOCl tetrahedra and the increase of glass forming ability, causing Cl atoms' rotation around centered-Al within the tetrahedron thus facilitating the motion of Li$^+$ ions. However, further increase of O/Cl ratio decreases the number of rotating Cl atoms, weakening the transport of Li$^+$. So increasing glass forming ability without reducing Cl content or by methods through controlling synthesis conditions, are useful to promote Li$^+$ ion conducting of oxychloride electrolytes. |
| title | Atomic insight into Li$^+$ ion transport in amorphous electrolytes Li$_x$AlO$_y$Cl$_{3+x-2y}$ (0.5 $\leq$ x $\leq$ 1.5, 0.25 $\leq$ y $\leq$ 0.75) |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2409.16712 |