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DY: Dynamik und Statistische Physik

DY 16: Growth Processes and Surface Properties

DY 16.4: Talk

Monday, March 27, 2006, 17:00–17:15, H\"UL 186

KMC simulations of sintering nano-clusters including grain boundaries in 3D — •Martin Fendrich, Ruslan Zinetullin, and Dietrich E. Wolf — Institut der Physik, Universität Duisburg-Essen, Campus Duisburg, Germany

Thermal sintering processes of two nano-clusters are simulated using the Kinetic Monte-Carlo (KMC) method. By letting two independent fcc-lattices interpenetrate each other and allowing atoms to exchange between them, a grain boundary is modeled. We developed a hybrid simulation scheme combining the atomistic KMC method with a numerical integration of the equations of motion for the two particles in contact. The simulations show that the qualitative sintering process may be divided into two stages. In the first stage a fast reorientation of the grains takes place leading to special classes of mutual torsions with misorientation angles between 0 and ≈ 80^∘. The frequencies in which orientations of the characteristic classes occur can be understood in terms of a coherent site lattice analysis. The evolution of the cluster’s shape and the duration of the subsequent coalescence stage strongly depends on the adopted orientation of the grains.