1.Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2.Jiangxi Normal University, Nanchang 330027, China
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DOI:
10.7502/j.issn.1674-3962.2015.04.03
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Abstract:
Advanced cell technology is the world’s leading competition in the next ten years. Lithium batteries are the key to the success of portable electronic products, electrical vehicle and the best choices for the energy storage devices of wind and solar power because of their high voltage, high specific energy density, rapid recharge capability, and wide working temperature range. The development of the next generation lithium battery materials is necessary to achieve higher energy density, better safety, and faster charge discharge speed. The development of new materials is possible to be accelarated by high-throughput calculations and reasonable screening proceduers. In this work, using automated calculation flow designed by ourselves, the initial screening of electrode matreials and solid electrolytes is performed from the Inorganic Crystal Structure Database according to the application requirments. The calculation results and experimental data integrate into a large database, which is hopeful to reveal the realtionship between structure and property, thus shortening the process of materials from discovering to application and providing support for the development of new battery materials and even new battery systems.