Regensburg 2010 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Nanostructured Materials I

MM 28.2: Vortrag

Mittwoch, 24. März 2010, 10:30–10:45, H16

Influence of solutes on the deformation behaviour of nanocrystalline alloys: A molecular dynamics study of PdAu — •Jonathan Schäfer, Alexander Stukowski, and Karsten Albe — FB Materialwissenschaft, TU Darmstadt, Germany

In nanocrystalline (nc) metals various deformation mechanisms like grain boundary sliding and rotation have been identified which are not operational in coarse-grained materials. Moreover, it is well established that the barriers for dislocation emission from grain boundaries are governed by the generalized stacking and twinning fault energies.

While a number of elemental metals have been studied in the past, both in experiment and via computer simulations, little is known on how solutes affect the deformation behaviour of nc-metals.

In this contribution, we present molecular dynamics (MD) simulations of nc PdAu. Model structures are created by the Voronoi tesselation technique and alloyed via a hybrid MD/Monte-Carlo method to determine their structural and chemical equilibrium state. The deformation behavior is analyzed with respect to dislocation activity by employing a novel algorithm for dislocation detection. For comparison, chemically equilibrated and randomly alloyed structures are studied. Our results provide an understanding of the effect of substitutional solutes on the deformation processes in miscible, nanocrystalline alloys.