High-throughput theoretical design of lithium battery materials

doi:10.1088/1674-1056/25/1/018208

中国物理B ›› 2016, Vol. 25 ›› Issue (1): 18208-018208.doi: 10.1088/1674-1056/25/1/018208

所属专题： TOPICAL REVIEW — Fundamental physics research in lithium batteries

• TOPICAL REVIEW—Fundamental physics research in lithium batteries • 上一篇下一篇

High-throughput theoretical design of lithium battery materials

Shi-Gang Ling(凌仕刚), Jian Gao(高健), Rui-Juan Xiao(肖睿娟), Li-Quan Chen(陈立泉)

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2015-05-11 修回日期:2015-08-13 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: Rui-Juan Xiao E-mail:rjxiao@iphy.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11234013 and 51172274) and the National High Technology Research and Development Program of China (Grant No. 2015AA034201).

High-throughput theoretical design of lithium battery materials

Shi-Gang Ling(凌仕刚), Jian Gao(高健), Rui-Juan Xiao(肖睿娟), Li-Quan Chen(陈立泉)

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2015-05-11 Revised:2015-08-13 Online:2016-01-05 Published:2016-01-05
Contact: Rui-Juan Xiao E-mail:rjxiao@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11234013 and 51172274) and the National High Technology Research and Development Program of China (Grant No. 2015AA034201).

摘要/Abstract

摘要：

The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed.

关键词: lithium battery materials, high-throughput calculations, density functional theory, virtual screening

Abstract:

Key words: lithium battery materials, high-throughput calculations, density functional theory, virtual screening

中图分类号: (Lithium-ion batteries)

82.47.Aa

31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

凌仕刚, 高健, 肖睿娟, 陈立泉. High-throughput theoretical design of lithium battery materials[J]. 中国物理B, 2016, 25(1): 18208-018208.

Shi-Gang Ling(凌仕刚), Jian Gao(高健), Rui-Juan Xiao(肖睿娟), Li-Quan Chen(陈立泉). High-throughput theoretical design of lithium battery materials[J]. Chin. Phys. B, 2016, 25(1): 18208-018208.

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High-throughput theoretical design of lithium battery materials

High-throughput theoretical design of lithium battery materials

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