无定形固体
作文(语言)
电导率
材料科学
离子
电阻率和电导率
化学
物理化学
结晶学
物理
哲学
有机化学
语言学
量子力学
作者
Dexin Zhang,Yiwei You,Fulun Wu,Xinrui Cao,Tie‐Yu Lü,Yang Sun,Zi‐Zhong Zhu,Shunqing Wu
出处
期刊:ACS materials letters
[American Chemical Society]
日期:2024-04-05
卷期号:6 (5): 1849-1855
被引量:2
标识
DOI:10.1021/acsmaterialslett.3c01558
摘要
Amorphous Li–La–Zr–O (a-LLZO), a promising candidate for solid electrolytes in all-solid-state Li batteries, demonstrates exceptional dendrite-inhibiting properties. By adjustment of its elemental composition, the Li-ion conductivity of a-LLZO can be modulated. In this study, we developed an interatomic potential function based on machine learning to describe amorphous LLZO systems with varying compositions. The relationship between element ratios and Li-ion conductivity is investigated by utilizing molecular dynamics simulations covering a wide range of spatial and temporal scales. Our results indicate that the degree of aggregation between La–La atoms is more severe than that between Zr–Zr atoms. Maintaining a constant Li content while increasing the level of Zr and reducing the level of La in the amorphous structure can create additional vacancies and promote Li ion diffusion.
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