Development of Si based anodes for Li-ion batteries from a rational component design

Inspired by the wisdom of metallurgists in designing new alloys, the Integrated Computational Materials Engineering (ICME) based design strategy is proposed for development of Si based anodes for Li-ion batteries (LIBs). The strategy starts with a rational component design of Si-X, where X is the additive component(s) helping to overcome the problems of the pure Si anodes. An optimization of the composition, structure, property and performance of the Si-X anode is followed to fulfill the requirements for its commercialization. In addition to the widely applied designing scheme for the nanostructured Si anodes, the presently proposed one from the ICME based rational component design is expected to accelerate the discovery of the promising Si based anodes for commercial LIBs.