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Paper Titles
Preface
Ab Initio Based Modelling of Diffusion and Phase Stability of Alloys
p.1
Mass Transport in Nanoalloys Studied by Atomistic Models
p.23
Modeling of Size Effects in Diffusion Driven Processes at Nanoscale - Large Atomic and Mesoscale Methods
p.38
Validation of an Embedded-Atom Copper Classical Potential via Bulk and Nanostructure Simulations
p.74
Molecular Dynamics Prediction of the Influence of Composition on Thermotransport in Ni-Al Melts
p.93
From the Atomistic to the Mesoscopic Scale Modeling of Phase Transition in Solids
p.111
Diffusion in Condensed Matter by Finite Element Method
p.127

Mass Transport in Nanoalloys Studied by Atomistic Models

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Abstract:

The diffusion of atoms in nanoparticles can be studied computationally by Molecular Dynamics simulations, a simulation method which allow to follow the actual trajectories of the diffusing atoms. Here we focus on the simulation of diffusion in metallic nanoparticles, first considering the case of single impurity atoms in matrix clusters, and then on the simulation of the growth in gas phase. We show that diffusion of atoms in nanoparticles can take place by a variety of different mechanisms, which very often involve collective displacements. These collective displacements are facilitated in the vicinity of the cluster surface, which, in small nanoparticles, includes a large portion of the nanoparticle itself.

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Periodical:

Diffusion Foundations (Volume 12)

Pages:

23-37

DOI:

https://doi.org/10.4028/www.scientific.net/DF.12.23

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Online since:

September 2017

Authors:

Riccardo Ferrando*

Keywords:

Copper, Diffusion, Nanoalloys, Nanoparticles, Silver

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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