电导率
电解质
无定形固体
离子
材料科学
锂(药物)
快离子导体
离子电导率
分析化学(期刊)
电阻率和电导率
化学工程
无机化学
化学
结晶学
物理化学
电极
色谱法
工程类
有机化学
医学
电气工程
内分泌学
作者
D.M. Zhang,Yiwei You,Chundong Zhao,Xinrui Cao,Tie-Yu Lü,Zi‐Zhong Zhu,Shunqing Wu
摘要
In our study, we investigated the influence of the local structure of amorphous Li-La-Zr-O (a-LLZO) on Li-ion conductivity using ab initio molecular dynamics (AIMD). A-LLZO has shown promising properties in inhibiting the growth of lithium dendrites, making it a potential candidate for solid electrolytes in all-solid-state lithium batteries. The low Li-ion conductivity of a-LLZO is currently limiting its practical applications. Our findings revealed that the homogeneous distribution of Zr-O polyhedra within the pristine structure of a-LLZO contributes to enhanced Li-ion conductivity. By reducing the interconnections among Zr-O polyhedra, the AIMD-simulated a-LLZO sample achieved a Li-ion conductivity of 5.78 × 10-4 S/cm at room temperature, which is slightly lower than that of cubic LLZO (c-LLZO) with a Li-ion conductivity of 1.63 × 10-3 S/cm. Furthermore, we discovered that Li-ion conductivity can be influenced by adjusting the elemental ratios within a-LLZO. This suggests that fine-tuning the composition of a-LLZO can potentially further enhance its Li-ion conductivity and optimize its performance as a solid electrolyte in lithium batteries.
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