MSE Colloquium: Dr. Daryl Chrzan, Computational Discovery and Design of Structural Alloys
High throughput computing offers tremendous promise for the discovery and design of materials well suited for specific applications. As of this writing, the Materials Project at LBNL contains information on over 83,000 inorganic compounds and over 21,000 molecules. The database includes predicted crystal structures, lattice parameters, and formation energies for the inorganic compounds. For some, the database also includes elastic and piezoelectric moduli and band structures. While the database has been instrumental in the discovery and design of interesting materials, for example Li ion battery materials, its application to discovery and design of structural alloys has been limited. The reason for this is the lack of easily computable quantities that correlate well with mechanical properties (beyond their simple elastic response). In this talk, we will consider the discovery and design of structural alloys using quantities readily accessible to high throughput computing. In the first example, we will use elasticity theory to compute the susceptibility of dislocations to being pinned by discrete obstacles in an effort to identify alloys with the potential to deform similarly to the Ti-Nb alloys known as Gum Metals. In a second example, we demonstrate how nonlinear elasticity theory can be used to assess the potential ductility of nominally BCC and HCP structural alloys, including chemically complex alloys.
Daryl C. Chrzan is Professor and Chair of the Department of Materials Science at the University of California, Berkeley, and holds a joint appointment at Lawrence Berkeley National Laboratory, where he is a member of the Electronic Materials Program. He received his Ph. D. in Condensed Matter Theory from Physics Department of the University of California, Berkeley in 1989. Immediately thereafter, he joined the Computational Materials Science Group at Sandia National Laboratories in Livermore, California. In 1995, he joined the Department of Materials Science and Engineering at the University of California. He has received an NSF CAREER award and was awarded a Miller Research Professorship. Professor Chrzan specializes in Materials Theory and Computational Materials Science. His research interests include the mechanical properties of metals and metallic compounds, the structure of extended defects in solids, and the growth of semiconductor nanostructures.