A highly efficient and informative method to identify ion transport networks in fast ion conductors

He，Bing1; Mi，Penghui1; Ye，Anjiang1; Chi，Shuting1; Jiao，Yao2; Zhang，Liwen2; Pu，Bowei2; Zou，Zheyi2; Zhang，Wenqing3; Avdeev，Maxim4,5; Adams，Stefan6; Zhao，Jingtai7; Shi，Siqi2,8

2021-01-15

10.1016/j.actamat.2020.116490

ACTA MATERIALIA   影响因子和分区

1359-6454

1873-2453

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.

Bond valence site energy Geometric crystal structure analysis High-throughput screening Ion transport network

SCI ; EI

英语

其他

National Key Research and Development Program of China[2017YFB0701600] ; National Natural Science Foundation of China[11874254,51622207,"U1630134"] ; Open Project of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2018-01] ; Project of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2019-Z023] ; Shanghai Municipal Science and Technology Commission[19DZ2252600]

Materials Science ; Metallurgy & Metallurgical Engineering

Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering

WOS:000600589700032

PERGAMON-ELSEVIER SCIENCE LTD

20204909568474

Crystal structure ; Topology ; Aluminum compounds ; Geometry ; Ions

Mathematics:921 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4 ; Crystal Lattice:933.1.1

MATERIALS SCIENCE

2-s2.0-85096850914

Scopus

1.School of Computer Engineering and Science,Shanghai University,Shanghai,200444,China
2.State Key Laboratory of Advanced Special Steel,School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China
3.Department of Physics and Shenzhen Institute for Quantum Science and Technology,Southern University of Science and Technology,Shenzhen,518055,China
4.Australian Nuclear Science and Technology Organisation,Lucas Heights,New Illawarra Rd,2234,Australia
5.School of Chemistry,The University of Sydney,Sydney,2006,Australia
6.Department of Materials Science and Engineering,National University of Singapore,Singapore,117579,Singapore
7.School of Materials Science and Engineering,Guilin University of Electronic Technology,Guilin,541004,China
8.Materials Genome Institute,Shanghai University,Shanghai,200444,China

He，Bing,Mi，Penghui,Ye，Anjiang,et al. A highly efficient and informative method to identify ion transport networks in fast ion conductors[J]. ACTA MATERIALIA,2021,203.

He，Bing.,Mi，Penghui.,Ye，Anjiang.,Chi，Shuting.,Jiao，Yao.,...&Shi，Siqi.(2021).A highly efficient and informative method to identify ion transport networks in fast ion conductors.ACTA MATERIALIA,203.

He，Bing,et al."A highly efficient and informative method to identify ion transport networks in fast ion conductors".ACTA MATERIALIA 203(2021).