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Diffusion and Growth of Metal Clusters in Nanocomposites: A Kinetic Monte Carlo Study
Author(s) -
Rosenthal L.,
Filinov A.,
Bonitz M.,
Zaporojtchenko V.,
Faupel F.
Publication year - 2011
Publication title -
contributions to plasma physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.531
H-Index - 47
eISSN - 1521-3986
pISSN - 0863-1042
DOI - 10.1002/ctpp.201100034
Subject(s) - kinetic monte carlo , materials science , kinetic energy , cluster (spacecraft) , monte carlo method , surface diffusion , diffusion , polymer , chemical physics , polymer nanocomposite , nanocomposite , metal , deposition (geology) , surface energy , nanotechnology , thermodynamics , composite material , chemistry , physics , metallurgy , classical mechanics , mathematics , computer science , adsorption , programming language , statistics , biology , paleontology , sediment
Noble metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than the cohesive energy of polymers. To selfconsistently simulate these coupled processes, we present in this paper a Kinetic Monte Carlo approach. Using a simple model with diffusion coefficients taken as input parameters allows us to perform a systematic study of the behavior of a large ensemble of metal atoms on a polymer surface eventually leading to polymer nanocomposites. Special emphasis is placed on the cluster growth, cluster size distribution and the penetration of clusters into the substrate. We also study the influence of surface defects and analyze how the properties of the resulting material can be controlled by variation of the deposition rate (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)