First-Principles Computational Approaches to Predicting and Designing Electrode Materials
Kristin A. Persson
Joint Seminar organized by the KY-Argonne Battery Center and UK-Center for Computational Sciences
April 18, 2011 at 2:00pm
Ben Bandy Conference Center
UK Center for Applied Energy Research
Today, it takes on average 18 years from a new material being conceived in the lab to its commercialization [Eager, Tech Review 2005]. This delay is foremost due to lack of comprehensive information about the material's properties. Computations are inherently scalable and today, we can reliably calculate many properties that are relevant for materials in a wide range of technology areas. In this talk I will focus on the benefit of using computations for battery research. Today we can calculate a wide variety of properties that are relevant for Li-ion batteries, which enables us to identify performance bottlenecks in known materials as well as screen hypothetical materials to accelerate new materials discovery. I will give a wide range of examples of how first-principles methods can be used to understand and optimize existing electrode materials as well as to look for completely new ones by screening 'all' of Nature and beyond.