ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


4000 and almost 100 years old materials, all new for DFT: Steels and Ni/Co-based super alloys

Date: 13.11.2015
Time: 9:30 a.m.
Place: Imperial College, London, UK

Suzana Fries
Mauro Palumbo

Steels, ancient materials, probably serendipitous discovered, improved experimentally, by trial and error before any written theory was know. Ni-based superalloys, created last century on the base of scientific knowledge accumulated last centuries. They are, however, equally complex and unknown for the Density Functional Theory (DFT) that, right now, slowly, is starting to understand them. We use an approach combining metallurgical experience, Gibbs thermodynamics and DFT and apply it to these alloys, bridging old and new knowledge to allow to create materials as one wishes.

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