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Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations
Wang, Youwei1; Zhang, Wenqing1,3; Chen, Lidong1; Shi, Siqi2,3; Liu, Jianjun1
2017
发表期刊Science and Technology of Advanced Materials
ISSN14686996
卷号18期号:1页码:134-146
摘要Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure–property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure–property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure–property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials. © 2017 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis.
DOI10.1080/14686996.2016.1277503
EI入藏号20172003661727
EI主题词Lithium-ion batteries
EI分类号706.1.1 Electric Power Transmission - 933.1.1 Crystal Lattice - 951 Materials Science
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sic.ac.cn/handle/331005/25480
专题中国科学院上海硅酸盐研究所
作者单位1.State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, China;
2.School of Materials Science and Engineering, Shanghai University, Shanghai, China;
3.Materials Genome Institute, Shanghai University, Shanghai, China
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Wang, Youwei,Zhang, Wenqing,Chen, Lidong,等. Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations[J]. Science and Technology of Advanced Materials,2017,18(1):134-146.
APA Wang, Youwei,Zhang, Wenqing,Chen, Lidong,Shi, Siqi,&Liu, Jianjun.(2017).Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations.Science and Technology of Advanced Materials,18(1),134-146.
MLA Wang, Youwei,et al."Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations".Science and Technology of Advanced Materials 18.1(2017):134-146.
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