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MM: Fachverband Metall- und Materialphysik

MM 26: Poster Session

MM 26.4: Poster

Dienstag, 23. März 2010, 14:45–16:30, Poster C

Atomic-Scale Modeling of Diffusion-Driven Microstructure Evolution in Irradiated Metals — •Erik Bitzek^1,2, Sanket Sarkar³, William T. Cox³, Thomas Lenosky², Yunzhi Wang³, and Ju Li² — ¹Lehrstuhl Allgemeine Werkstoffeigenschaften, Universität Erlangen-Nürnberg — ²Department of Materials Science and Engineering, Ohio State University, Columbus, OH, USA — ³Department of Materials Science and Engineering, School of Engineering and Applied Science, University of Pennsylvania, Philadelphia, PA, USA

Diffusion of vacancies and impurities plays an important role in irradiated materials. The elementary diffusion processes are readily studied at the atomic scale and the results can be used to compile event catalogs needed by kinetic-Monte-Carlo (kMC) simulations of diffusion. However, the interplay between diffusion and changes in the microstructure remains less well understood, as it involves not only random motion of vacancies in stress gradients but also the concerted motion of atoms, e.g. during dislocation nucleation or glide. The different time scales involved in these processes pose a general challenge to modeling approaches.

Here we present a novel computational method, termed diffusive molecular dynamics (DMD), which allows for the study of diffusion driven evolution of complex microstructures at the atomic scale. The utility of DMD to investigate processes related to irradiation damage is demonstrated by studies on void formation and growth and the creation of stacking fault tetrahedra (SFT).