Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 5: Focussed Session: Frontiers of Electronic Structure Theory I (jointly with HL and TT)

O 5.1: Topical Talk

Monday, March 11, 2013, 10:30–11:00, H36

Fully ab initio determination of free energies: Basis for high-throughput approaches in materials design — •Joerg Neugebauer, Fritz Kormann, Martin Friak, Blazej Grabowski, and Timann Hickel — MPI für Eisenforschung, Düsseldorf, Germany

A key requirement in developing systematic tools to design novel materials on the computer is the availability of accurate computational tools determining energies not only at T = 0 K but also under realistic conditions, i.e., at finite temperature. Combining accurate first principles calculations with mesoscopic/macroscopic thermodynamic and/or kinetic concepts allows now to address this issue and to determine free energies and derived thermodynamic quantities such as heat capacity, thermal expansion coefficients, and elastic constants with an accuracy that often rivals available experimental data.

In the talk we will show how novel sampling strategies in configuration space together with highly converged density-functional theory calculations allow an unbiased and accurate determination of all relevant temperature dependent free energy contributions. The flexibility and the predictive power of these approaches and the impact they can have in developing new strategies in materials design will be discussed for modern high strength steels and light weight metallic alloys.