Screening possible solid electrolytes by calculating the conduction pathways using Bond Valence method
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- 作者：Jian Gao (1)
Geng Chu (1)
Meng He (2)
Shu Zhang (1)
RuiJuan Xiao (1)
Hong Li (1)
LiQuan Chen (1) - 关键词：solid electrolyte ; conduction pathway ; Bond Valence method ; material screening ; lithium ; ion battery ; /li> ; /li> /li> /li>
- 刊名：SCIENCE CHINA Physics, Mechanics & Astronomy
- 出版年：2014
- 出版时间：August 2014
- 年：2014
- 卷：57
- 期：8
- 页码：1526-1536
- 全文大小：1,929 KB
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Geng Chu (1)
Meng He (2)
Shu Zhang (1)
RuiJuan Xiao (1)
Hong Li (1)
LiQuan Chen (1)
1. Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China
2. National Center for Nanoscience and Technology, Beijing, 100190, China - ISSN：1869-1927
文摘
Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data (ICDD) database by calculating conduction pathways using Bond Valence (BV) method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes-conduction pathways we had calculated with those from experiments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them Li2CO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, α/γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the structure-property relationship systematically.