锂离子电池无机固体电解质的计算  

Calculating investigations of inorganic solid-state electrolytes for Li-ion battery

作　　者：高健[1] 何冰[2] 施思齐[1,3] 

机构地区：[1]上海大学材料基因组工程研究院,上海200444 [2]上海大学计算机工程与科学学院,上海200444 [3]上海大学材料科学与工程学院,上海200444

出　　处：《自然杂志》2016年第5期334-343,共10页Chinese Journal of Nature

基　　金：国家自然科学基金(51622207;51372228;U1630134)资助

摘　　要：利用高通量计算来挖掘材料基因是加速材料研发的有效手段。利用第一性原理对目标材料进行精确计算,可以得到晶体结构、电子结构、缺陷、相图与相变、离子/电子输运机制等信息。通过综述锂离子电池无机固体电解质材料的计算研究进展,展望了计算在高电导率、宽电化学窗口且与正负极匹配的固体电解质材料的高效优化、选取和设计方面的应用前景。The high throughput calculations can be used to mine the structure-activity relationship and accelerate the discovery of novel materials. The exact first-principles calculations can predict the crystal structure, electronic structure, defects, phase diagramand phase transition, and the transport mechanisms of ions and electrons. This review is focused on the developments and perspectives in inorganic solid-state electrolytes calculating investigations, including the effective and efficient optimizing, screening and designing for the solid electrolytes with high conductivities, wide electrochemical windows, and proper compatibilities with electrodes.

关 键 词：锂离子电池 无机固体电解质 材料基因工程 高通量计算 第一性原理计算 

分 类 号：TM912[电气工程—电力电子与电力传动]