高通量计算在锂电池材料筛选中的应用  

Application of High-Throughput Calculations for Screening Lithium Battery Materials

作　　者：凌仕刚 高健[1] 褚赓 黄杰[1] 肖睿娟[1] 欧阳楚英[2] 李泓[1] 陈立泉[1] 

机构地区：[1]中国科学院物理研究所,北京100190 [2]江西师范大学,江西南昌330027

出　　处：《中国材料进展》2015年第4期272-281,288,共11页Materials China

基　　金：国家自然科学基金(11234013;51325206;51172274);北京市科委重点项目;科技部973项目(2012CB932900)

摘　　要：先进电池技术是未来十年世界各国前沿技术竞争的制高点,锂电池由于具有电压高、比能量高、充放电寿命长、工作温度范围宽等优点,已成为许多移动电子产品、电动汽车以及风电和光伏电储能的首选。因此,更快的开发出能量密度高、安全性好、充放电速度快的高性能锂电池材料十分必要。借助高通量计算方法,通过设置合理的筛选条件,可加快锂电池材料的研发。通过使用自主编写的计算软件及高通量自动化计算流程,以无机材料晶体结构数据库中现有的结构为基础,针对电极材料和固体电解质材料分别应具有的特点,实现了对锂电池材料的初步筛选。计算结果与现有的实验数据汇集到一起,形成了庞大的数据库。进一步借助统计方法进行数据挖掘,有望揭示材料的结构-性能关系及内在物理规律,缩短材料从研发到应用的全过程,为开发全新电池材料乃至电池体系提供有力支持。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 tem- perature range. The development of the next generation lithium battery materials is necessary to achieve higher energy densi- ty, better safety, and faster charge and discharge speed. The development of new materials is possible to be accelerated by high-throughput calculations and reasonable screening procedures. 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 Struc- ture Database according to the application requirments. The calculation results and experimental data integrate into a large database, which is hopeful to reveal the reahionship 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.

关 键 词：锂电池材料 高通量计算 热力学计算 键价和方法 

分 类 号：O646.21[理学—物理化学]