Colloquium: Dr. Khang Hoang

Dr. Khang Hoang
Center for Computationally Assisted
Science and Technology
North Dakota State University

First-principles modeling of materials for lithium-ion batteries

The success of many clean energy technologies depends on the ability to efficiently convert energy from one form to another and/or store energy for subsequent use. In lithium-ion batteries, systems that convert stored chemical energy into electricity, the electrochemical performance is ultimately related to the intrinsic properties of the materials from which they are made. First-principles density-functional theory calculations have been established as an important tool in investigations of complex phenomena and processes in solids at the electronic and atomic level. In such calculations, certain processes can be isolated and studied more easily than in experiments. In this talk, I will discuss how the thermodynamics and kinetics of battery materials can be fruitfully studied using a computational approach based on first-principles calculations of the intrinsic point defects, and how such a study provides solutions for improving the materials' performance and insights for rational materials design. Examples will be taken from recent work on mixed ionic-electronic conducting, complex transition-metal oxide cathode materials.

Biography: Dr. Hoang received a B.Sc. in Physics from Vietnam National University and a Ph.D. in Physics from Michigan State University. He is currently a research scientist in the Center for Computationally Assisted Science and Technology (CCAST) at NDSU. Before joining CCAST, he was a postdoctoral scholar at the University of California–Santa Barbara and then a postdoctoral fellow at the U.S. Naval Research Laboratory. His research interests include condensed-matter theory and computational materials science, with a focus on theory and modeling of advanced materials for energy storage and conversion applications.