A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Abstract

Abstract: 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. Graphical abstract: [Figure not available: see fulltext.].

Originalspracheenglisch
Aufsatznummer150
FachzeitschriftThe European physical journal / D
Jahrgang71
Ausgabenummer6
DOIs
PublikationsstatusVeröffentlicht - 1 Jun 2017

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surface diffusion
nanoparticles
cellular automata
imaging techniques
wetting
surface energy
reaction kinetics
grids
transmission electron microscopy
kinetics
cells
metals
simulation

ASJC Scopus subject areas

  • !!Atomic and Molecular Physics, and Optics

Dies zitieren

A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles. / Hauser, Andreas W.; Schnedlitz, Martin; Ernst, Wolfgang E.

in: The European physical journal / D, Jahrgang 71, Nr. 6, 150, 01.06.2017.

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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