Data-Driven Materials Design: Combining Science and Informatics to Accelerate Materials Innovation
Shyue Ping Ong, Ph.D.
Massachusetts Institute of Technology (MIT)
Abstract
The development of new materials is now a key bottleneck in many technologies. Starting from the basic laws of physics with minimal assumptions, first principles calculations have the potential to greatly accelerate materials discovery. With advances in computer technology and efficient electronic structure codes, we are now able to essentially compute the basic energy-related properties of all known inorganic materials within a year. The topic of this seminar is data-driven materials design, i.e., the application of first principles materials informatics to the development of new materials. I will share my research experiences in developing a high-throughput computational materials design framework that has led to the discovery of several novel Li-ion battery cathode materials. I will discuss the challenges in translating materials design problems into computable ones, and the insights we have gained as to how first principles methods can inform the synthesis and design of materials. Finally, I will share my vision of the future of data-driven materials design.
Biosketch
Dr. Shyue Ping Ong is a senior research associate in the Department of Materials Science and Engineering at the Massachusetts Institute of Technology (MIT). He has a Master of Engineering from Cambridge University and a PhD in Materials Science and Engineering from MIT. Dr. Ong’s research interests are in data-driven materials design. He was part of a team that developed a high-throughput computational materials design framework that led to the discovery of several new Li-ion battery cathodes. His research includes the application of first principles methodologies to study phase equilibria, transport, and other properties of materials for energy storage, such as alkali-ion battery electrodes and electrolytes. Dr. Ong is also a core developer of the Materials Project, an open science initiative to make the computed data of all known inorganic materials publicly available to researchers to accelerate materials innovation.