Dresden 2009 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 9: Intermetallic Phases I
MM 9.2: Vortrag
Montag, 23. März 2009, 15:00–15:15, IFW B
Effective potentials for rhenium in Ni–Al superalloys — •Peter Brommer1,2, Stefano Angioletti-Uberti2, and Mike Finnis2 — 1Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Germany — 2Thomas Young Centre, Imperial College, London, UK
It is widely believed that rhenium, which is commonly used in alloys for turbine blades, is important in increasing the creep resistance of nickel-based superalloys, but the exact reason for this so-called “rhenium-effect” remains unclear.
Atomistic simulations could help study the influence of rhenium on the mechanical properties and compare it to that of other alloying elements. These simulations require effective interaction potentials, as only with those the required large number of particles can be studied. We generated rhenium interaction potentials with the force matching method, where the parameters of a potential are adjusted to optimally reproduce the forces, energies and stresses in a number of reference configurations, which have been evaluated with first-principles density functional theory (DFT) methods.
We use these potentials to study self-diffusion coefficients in liquid and solid alloy phases and compare the results to ab-initio data.