Mark Asta
University of California, Berkeley

Computational Modeling for Materials Discovery and Design

Location: EB1 Room 1011

Friday, December 4th 2015 - 11:00 am

This talk will provide an overview of efforts illustrating the use of the modern framework of computational materials science to guide materials discovery and accelerate materials design. 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 discovery of new materials with targeted applications. In addition, the use of computational methods as the foundation for hierarchical modeling in the arena of materials design and development 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. The twinning properties are linked to the electronic structure of the material. It is described how insights from the work are guiding the search for possible replacement alloys.

North Carolina State University