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MM: Fachverband Metall- und Materialphysik

MM 35: Topical Session Theory meets Experiment III - Bond-order Potentials and Finite Temperature

MM 35.1: Topical Talk

Mittwoch, 28. März 2012, 15:00–15:30, TC 006

Simplified models of the electronic structure for predicting crystal structure stability — •Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Bochum, Germany

Atomistic simulations may contribute to the theory-aided development of new materials mainly in two ways. Firstly, quantitatively accurate simulations of compound energies and properties may be used to screen materials across compositions and structures. Secondly, qualitative trends in structural stability and other properties may be explained and understood in terms of the bond chemistry and bond formation between the constituents of the material.

In this talk I will give examples for the combination of the two approaches and how they may be of help to suggest new experiments or contribute insight into the behaviour of materials. I will mainly focus on the stability of topologically close-packed phases in superalloys and the magnetic contribution to phase stability in iron and steels.