Origin of fast ion diffusion in super-ionic conductors

被引：814

作者：

He, Xingfeng ^{[1
]}

Zhu, Yizhou ^{[1
]}

Mo, Yifei ^{[1
,2
]}

机构：

[1] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

[2] Univ Maryland, Energy Res Ctr, College Pk, MD 20742 USA

来源：

NATURE COMMUNICATIONS | 2017年 / 8卷

基金：

美国国家科学基金会;

关键词：

GARNET-TYPE LI7LA3ZR2O12; 1ST-PRINCIPLES CALCULATIONS; MECHANISMS; STATE; BATTERIES; CONDUCTIVITY; DESIGN; ELECTROLYTES; TEMPERATURE; PRINCIPLES;

D O I：

10.1038/ncomms15893

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Super-ionic conductor materials have great potential to enable novel technologies in energy storage and conversion. However, it is not yet understood why only a few materials can deliver exceptionally higher ionic conductivity than typical solids or how one can design fast ion conductors following simple principles. Using ab initio modelling, here we show that fast diffusion in super-ionic conductors does not occur through isolated ion hopping as is typical in solids, but instead proceeds through concerted migrations of multiple ions with low energy barriers. Furthermore, we elucidate that the low energy barriers of the concerted ionic diffusion are a result of unique mobile ion configurations and strong mobile ion interactions in super-ionic conductors. Our results provide a general framework and universal strategy to design solid materials with fast ionic diffusion.

引用

页数：7

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