A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles*
Graz University of Technology, Institute of Experimental Physics, Petersgasse 16, 8010 Graz, Austria
Received: 3 February 2017
Received in final form: 28 March 2017
Published online: 13 June 2017
A kinetic Monte Carlo approach on a coarse-grained lattice is developed for the simulation of surface diffusion processes of Ni, Pd and Au structures with diameters in the range of a few nanometers. Intensity information obtained via standard two-dimensional transmission electron microscopy imaging techniques is used to create three-dimensional structure models as input for a cellular automaton. A series of update rules based on reaction kinetics is defined to allow for a stepwise evolution in time with the aim to simulate surface diffusion phenomena such as Rayleigh breakup and surface wetting. The material flow, in our case represented by the hopping of discrete portions of metal on a given grid, is driven by the attempt to minimize the surface energy, which can be achieved by maximizing the number of filled neighbor cells.
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