High-throughput First-principles Computational Materials Design
Kesong Yang, Ph.D.
Duke University
Abstract
As a rapidly growing area of materials science, high-throughput (HT) computational materials design is playing a crucial role in the development of novel materials with desired properties. In this presentation, I will first introduce the design strategy of novel functional materials using HT first-principles calculations. Through a practical example, I will discuss the application of HT first-principles calculations in searching for and designing novel functional materials. Specifically, I will show that, by defining a reliable and accessible descriptor, an efficient search model has been proposed for the HT search of topological insulators.1 Thereafter, I will take the titanium dioxide-based photocatalyst as an example and address the role of first-principles calculations in understanding and optimizing materials properties.2, 3 My concluding remarks will outline possible applications of HT calculations in developing novel energy materials in future research efforts.
1 K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, Nat. Mater. 11, 614 (2012).
2 K. Yang, Y. Dai, B. Huang, and M.-H. Whangbo, Chem. Mater. 20, 6528 (2008).
3 K. Yang, Y. Dai, and B. Huang, arXiv:1202.5651v1 [cond-mat.mtrl-sci].
Biosketch
Dr. Kesong Yang is currently a postdoctoral associate with Prof. Stefano Curtarolo in the Department of Mechanical Engineering and Materials Science at Duke University. He received his Ph.D. degree in Atomic and Molecular Physics at Shandong University in June 2010. His doctoral dissertation on the impurity doping effects on titanium dioxide and “d0” magnetism has won the highest award (National Excellent Doctoral Dissertation Award 2012) for such a work in China. As one of the top Ph.D. students, Dr. Kesong Yang was invited to take part in the 60th Nobel Laureates Meeting in Lindau at Germany in 2010. His research interests are in the areas of computational materials science and theoretical solid state physics, with an emphasis on materials modeling and simulation using first-principles (or ab-initio) calculations. His most recent publication, describing a novel high-throughput methodology for the search of topological insulators, was published in Nature Materials