中文摘要：

利用材料基因工程方法探索锂离子电池新材料是目前国际上重要的技术手段.通过高通量计算手段计算生成大量锂离子电池材料的基本物理化学性质数据,利用数据挖掘技术,总结材料物理化学性质与材料的组分、组织结构等的构效关系,进而探索发现新型锂离子电池材料和改性现有材料.利用材料基因工程基本思想,设计了利用无机材料晶体结构数据库中的结构数据为源数据,通过基于Web服务器来产生第一性原理计算软件VASP的输入文件信息,并通过Web网传输到并行计算中心实现材料性能计算,生成的材料性质数据再返回到Web服务器.通过对材料结构和性质数据进行挖掘,总结锂离子电池材料的构效关系,为锂离子电池材料设计提供技术支持.

英文摘要：

One important technique mean used to discover and design novel lithium ion battery materials is the materials genome initiative（ MGI） method. A large amount of lithium ion battery materials basic physical and chemical properties can be generated through high-throughput calculations. The correlations between materials composition and structure and their physical and chemical properties can be analyzed with data mining techniques,and then can be used to guide the discovery of novel materials and designing of conventional materials for lithium ion battery.With the basic idea of the MGI,this paper takes the Inorganic Crystal Structure Database as source data,the input files of the first principles calculations software VASP are created through a Web server,and transferred to a parallel computing center. The materials properties data are then calculated and returned to the Web server. Through data mining technique,the correlations between lithium ion battery materials composition and structure and their physical and chemical properties can be summarized,which provides strong support to the design of the next generation lithium ion battery materials.