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Competing phases and functional properties from first principles

Professor Karin Rabe
Rutgers University, USA
Thursday 14th November 2019
Time: 4pm
Venue: Lecture Room G20, Royal School of Mines, South Kensington Campus, Imperial College London
Contact: Ms Hafiza Bibi
Tel: 020 7594 7252

Abstract:
In the last decade, there has been a revolution in the generation, organization and use of data for materials design and discovery. In particular, first-principles calculations of the properties of known and as-yet hypothetical materials are now systematically used to augment crystallographic databases. Drawing on the unique capability of first-principles calculations to identify low-energy metastable states in addition to the experimentally observed equilibrium phase, we can predict phase transitions and functional properties "de novo": that is, without prior experimental clues. Several examples of such predictions for functional behavior in binary oxides, perovskites and ternary intermetallics will be presented. The challenges and promise of theoretical materials design and theoretical-experimental integration will be discussed.

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