离子
离子键合
材料科学
导电体
价(化学)
格子(音乐)
能源景观
计算机科学
生物系统
化学物理
化学
物理
热力学
复合材料
有机化学
生物
声学
作者
Bing He,Penghui Mi,Anjiang Ye,Shuting Chi,Jiao Yao,Liwen Zhang,Bowei Pu,Zheyi Zou,Wenqing Zhang,Maxim Avdeev,Stefan Adams,Jingtai Zhao,Siqi Shi
出处
期刊:Acta Materialia
[Elsevier]
日期:2021-01-01
卷期号:203: 116490-116490
被引量:32
标识
DOI:10.1016/j.actamat.2020.116490
摘要
High-throughput analysis of the ion transport pathways is critical for screening fast ion conductors. Currently, empirical methods, such as the geometric analysis and bond valence site energy (BVSE) methods, are respectively used for the task. Geometric analysis method can only extract geometric and topological pathway properties without considering the interatomic interactions, while the BVSE method alone does not yield a geometric classification of the sites and interstices forming the pathway. Herein, we propose a highly efficient and informative method to identify interstices and connecting segments constructing an ion transport network by combining topological pathway network and BVSE landscape, which enables to obtain both the geometry and energy profiles of nonequivalent ion transport pathways between adjacent lattice sites. These pathways can be further used as the input for first-principles nudged elastic band calculations with automatically generated chains of images. By performing high-throughput screening of 48,321 Li-, Na-, Mg- and Al-containing ionic compounds from the Inorganic Crystal Structure Database based on the filter combining geometric analysis and BVSE methods, we obtain 1,270 compounds with connected ionic migration pathways of suitable sizes and low migration energy barriers, which include both previously reported fast ion conductors, and new promising materials to be explored further.
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