Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

被引：131

作者：

Jalem, Randy ^{[1
,2
]}

Rushton, M. J. D. ^{[4
]}

Manalastas, William, Jr. ^{[5
]}

Nakayama, Masanobu ^{[1
,2
,6
]}

Kasuga, Toshihiro ^{[3
]}

Kilner, John A. ^{[4
,5
]}

Grimes, Robin W. ^{[4
]}

机构：

[1] Kyoto Univ, Unit Elements Strategy Initiat Catalysts & Batter, Saikyo Ku, Kyoto 6158520, Japan

[2] Nagoya Inst Technol, Dept Mat Sci & Engn, Nagoya, Aichi 4668555, Japan

[3] Nagoya Inst Technol, Dept Frontier Mat, Nagoya, Aichi 4668555, Japan

[4] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

[5] CIC Energigune, Minano 01510, Alava, Spain

[6] Japan Sci & Technol Agcy, PRESTO, Kawaguchi, Saitama 3320012, Japan

来源：

CHEMISTRY OF MATERIALS | 2015年 / 27卷 / 08期

关键词：

LI-ION CONDUCTIVITY; TA-DOPED LI7LA3ZR2O12; TRANSPORT PROPERTIES; LITHIUM DISTRIBUTION; DYNAMICS; STATE; AL; SIMULATION; NB; GA;

D O I：

10.1021/cm5045122

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：

Garnet-type Li7La3Zr2O12 (LLZrO) is a candidate Solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confirm the stabilizing effect of Ga3+ on the cubic phase. We also determine that Ga3+ addition does not lead to any appreciable structural distortion. Li site Connectivity is not significantly deteriorated by the Ga3+ addition (>90% connectivity retained up to x = 0.30 in Li7-3xGaxLa3Zr2O12). Interestingly, two compositional regions are predicted for bulk Li+ ion conductivity in the cubic phase: (i) a decreasing trend for 0 <= x <= 0.10 and (ii) a relatively flat trend for 0.10 < x <= 0.30. This conductivity behavior is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.

引用

页码：2821 / 2831

页数：11

共 63 条

[31] Optimizing Li+ conductivity in a garnet framework [J].