MSE Seminar Series: Network Theory Meets Materials Science
Speaker: Chris Wolverton, Northwestern University, Department of Materials Science and Eng.
One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. Here we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. We demonstrate the utility of applying network theory to materials science in two applications: First, we unravel the complete “phase stability network of all inorganic materials” as a densely-connected complex network of 21,000 thermodynamically stable compounds (nodes) interlinked by 41 million tie-lines (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. Using the connectivity of nodes in this phase stability network, we derive a rational, data-driven metric for material reactivity, the “nobility index”, and quantitatively identify the noblest materials in nature. Second, we apply network theory to the problem of synthesizability of inorganic materials, a grand challenge for accelerating their discovery using computations. We use machine-learning of our network to predict the likelihood that hypothetical, computer generated materials will be amenable to successful experimental synthesis.
Christopher Wolverton is the Jerome B. Cohen Professor of Materials Science and Engineering at Northwestern University. Before joining the faculty, he worked at the Research and Innovation Center at Ford Motor Company, where he was group leader for the Hydrogen Storage and Nanoscale Modeling Group. He received his BS degree in Physics from the University of Texas at Austin, his PhD degree in Physics from the University of California at Berkeley, and performed postdoctoral work at the National Renewable Energy Laboratory (NREL). His research interests include computational studies of a variety of energy-efficient and environmentally friendly materials via first-principles atomistic calculations, high-throughput and machine learning tools to accelerate materials discovery, and “multiscale” methodologies for linking atomistic and microstructural scales. He is a Fellow of the American Physical Society and the American Society for Metals, and is an ISI Highly Cited Researcher. He has published more than 300 papers, with ~30,000 citations, and an h-index of 83.