Department of Materials Science and Engineering Fall Seminar Series: Design and Optimization of Energy Materials Through Computational Analysis

Description

Michelle Johannes, head of the Center for Computational Material Science at the Naval Research Laboratory, will give a talk titled "Design and Optimization of Energy Materials Through Computational Analysis" for the Department of Materials Science and Engineering.

Abstract:

Although batteries and fuel cells are generally considered electrochemical systems, a surprising amount of their performance stems from the physics of the materials that make up their basic components: anode, cathode and electrolyte. Ionic conduction, electronic conductivity, chemical stability and voltage can all be traced back to intrinsic materials properties which are governed by fundamental physics, and specifically by the quantum mechanical properties of their electronic structure. In this talk, I will discuss how computational simulation (mainly DFT) can be used to gauge how these microscopic and atomistic properties of materials enhance or detract from the macroscopic performance in an electrochemical environment.

I will show how voltage and chemical stability can be gauged computationally and how this can aid in the design of new materials according to specification: safety, power or cost. I will address some nanoscale concerns in terms of safety vs. performance. Finally, I will talk about how some relatively recent advances in computation, spurred by machine learning, have allowed for calculations at experimentally relevant length and time scales. I will demonstrate how this has already aided in the development of solid acid fuel cell materials.