Structural requirements for fast lithium ion migration in Li10GeP2S12

被引：158

作者：

Adams, Stefan ^{[1
]}

Rao, R. Prasada ^{[1
]}

机构：

[1] Natl Univ Singapore, Dept Mat Sci & Engn, Singapore 117576, Singapore

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2012年 / 22卷 / 16期

关键词：

PADDLE-WHEEL MECHANISM; SUPERIONIC CONDUCTOR; SOLID ELECTROLYTES; THIO-LISICON; BATTERIES; MOBILITY; SYSTEM;

D O I：

10.1039/c2jm16688g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Dynamic lithium distribution, structural stability and ion transport mechanism in the new ultrafast ion conductor Li10GeP2S12 are clarified with the help of atomistic molecular dynamics simulations, revealing only a weak anisotropy of Li+ diffusion, and a coupling of Li+ cation diffusion to PS43- anion rotational mobility. The role of a previously overlooked Li site and the limited structural stability at elevated temperatures are discussed for the first time.

引用

页码：7687 / 7691

页数：5

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