Friday, 10 May 2013 at 11:30am
Room 1400 Biomedical and Physical Sciences Bldg.
Refreshments at 11:15
Speaker: Michelle Johannes, Center for Computational Materials Science, Naval Research Laboratory
Title: Using Computational Methodologies to Understand Energy Storage Materials
Density functional theory (DFT) is an atomic-scale, fully quantum mechanical computational technique that can be used to understand the fundamental chemical, electronic and structural interactions that determine macroscopic performance properties. In this talk, I will give three examples of how DFT can be used to explain and in some cases inform or predict laboratory results. I will talk about the superconducting state of the newly (2008) discovered high-Tc ferropnictide materials, which was analyzed and predicted computationally before being confirmed in the laboratory. I will also talk about two types of Li-ion energy storage (battery) materials: cathodes and solid electrolytes. I will show how computing and understanding basic properties can be useful input for improving materials characteristics (voltage, stability and conductivity) and how the underlying electronic structure of individual constituent materials often drives overall battery performance.
About the Speaker:
“Dr. Johannes's computational research has contributed strongly to the understanding and improvement of materials properties, especially energy-related materials, by describing and clarifying a surprisingly diverse set of phenomena such as novel superconductivity, electrochemical performance in battery electrodes, fuel cell catalysis, charge density waves and magnetic interactions” (copied from 2011 Sigma Xi Young Investigator Award webpage).