Pearsall Distinguished Lecture: Computationally Aided Materials Discovery and Design

Apr 13

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Monday, April 13, 2015 – 3:00PM to 7:00PM

Mark Asta


Prof. Mark Asta - Department of Materials Science and Engineering, University of California, Berkeley

Mark Asta received his PhD from the University of California, Berkeley, in 1993. He then joined Sandia National Laboratories as a postdoctoral researcher, and was promoted to senior member of technical staff in 1995. He joined the faculty of the Department of Materials Science and Engineering at Northwestern University, as an Associate Professor in 2000, receiving tenure in 2003. In 2005 he joined UC Davis, as a full Professor in Chemical Engineering and Materials Science, where he also served as vice-chair from 2008-2009. In 2010 he joined the faculty of the Department of Materials Science and Engineering at UC Berkeley, and the Lawrence Berkeley National Lab, as a faculty scientist.  In 2012 he was appointed Department Chair of Materials Science and Engineering at UC Berkeley. Professor Asta’s research focuses on the development and application of atomistic and first-principles methods for computational simulations of the thermodynamic and kinetic properties of multiphase bulk materials, surfaces and interfaces. These methods are applied in the modeling of nano and meso-scale structure development in crystal growth from the melt and vapor, and as an integral component in computationally-guided design of materials for energy-related applications.  Professor Asta has co-authored over 200 manuscripts, and he has co-organized over 20 international workshops and symposia in the area of computational materials science. He is currently on the editorial board for the journal CALPHAD and is a key reader for Metallurgical and Materials Transactions.Professor Asta was awarded ASM International's Materials Research Silver Medal Award, which recognizes mid-career materials scientists whose individual and collaborative work has “had a major impact on the science of materials.”  In 2010 he was awarded as a Fellow of the American Physical Society, and in 2013 he received the TMS Electronic, Magnetic and Photonic Materials Division Distinguished Scientist/Engineer Award.


The discovery and design of new materials has often been a critical enabler in the development of new technologies. Whether considering semiconductor compounds for microelectronics, new electrode materials high-voltage batteries, or high-temperature alloys for energy conversion, the design and development of new materials continues to be central to enabling technological innovation. This talk will provide an overview of efforts aimed at using the modern framework of computational materials science to guide materials discovery and accelerate materials design. An overview will be given of the use of first-principles calculations, performed in a high-throughput mode, to develop databases for use in screening materials and for training data-analysis algorithms to guide discovery of new materials with targeted applications. In addition, the use of computational methods as the foundation for hierarchical multiscale modeling in the arena of materials design and development will be discussed. To highlight the main concepts, examples will be described in the context of materials for energy conversion and for advanced structural applications.