Berlin 2015 – wissenschaftliches Programm

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PV: Plenarvorträge

PV XVII

PV XVII: Plenarvortrag

Mittwoch, 18. März 2015, 14:00–14:45, H 0104

Computationally Aided Materials Discovery and Design — •Mark Asta — Department of Materials Science and Engineering, University of California, Berkeley, CA 94720, USA

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 density-functional-theory (DFT) first-principles calculations to guide materials discovery and accelerate materials design. An overview will be given of the use of DFT-based 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 DFT-based 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.