Computational Modeling for Materials Discovery

Abstract:
This talk will provide an overview of efforts illustrating the use of the modern framework of computational materials science to guide the discovery of materials with targeted properties. An overview will be given of efforts involving the use of high- throughput computation to develop publicly available databases for use in screening materials and for training machine-learning algorithms to guide this materials discovery process. An example of the use of this approach in the identi cation of high- hardness materials is presented. In addition, the use of computational methods as the foundation for hierarchical modeling in the arena of alloy design will be discussed. In this latter area we will describe work related to the mechanical behavior of hcp rhenium, a rare and costly refractory metal that displays unique combinations of mechanical properties that are correlated with twinning behavior that is relatively distinct from other hcp materials. It is described how insights from computational modeling are guiding the search for replacement materials.

Biography:
Professor Asta received his PhD in an interdisciplinary Materials Physics program from the University of California, Berkeley, in 1993. He subsequently joined Sandia National Laboratories at Livermore, CA, as a postdoctoral researcher and then as a senior member of technical staff beginning in 1995. He joined the faculty of the Department of Materials Science and Engineering, Northwestern University, as an Associate Professor in 2000. In 2005 he joined the University of California, Davis, as a full Professor in the Department of Chemical Engineering and Materials Science, where he served as vice-chair from 2008-2009. In 2010 he joined the Department of Materials Science and Engineering (MSE) at the University of California, Berkeley, and the Lawrence Berkeley National Lab. In 2012 he was appointed Department Chair of MSE at Berkeley, and in 2015 he was named the Arthur C. and Phyllis G. Oppenheimer Professor in Advanced Materials Analysis.

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