Using computation to understand and design Li ion battery materials

Tuesday, September 3, 2013 - 3:15pm - 4:30pm
Regents 109
Michelle Johannes
Center for Computational Materials Science, Naval Research Laboratory

From cell phones to laptops to portable power tools, Li ion batteries are almost everywhere in the technology we use. The constant push for smaller, lighter and longer lasting devices necessitates that better and more efficient materials be found for the three main battery components: anodes, cathodes and electrolytes. Density functional theory (DFT) is a useful tool for understanding and scanning potential battery materials outside the laboratory. Using this methodology, it is possible to explore the relationship between structure, composition and performance at the microscopic level.

In this talk, I will explain the basic physics and chemistry that drive Li ion battery performance and show how computation can be used to understand why some materials are better than others and even to predict new, optimized materials. I will concentrate on stability, ionic conductivity, and electronic conductivity – the three main criteria of good battery performance. I will show how the underlying electronic structure of a material is an important and sometimes dominant factor in the lifetime and power of Li ion batteries.


HostAmy Liu
Discussion LeaderAmy Liu