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Monte Carlo Simulation of Surface Segregation in Nanoparticles

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Abstract:

An analysis of surface segregation of Au-Ti alloy nanoparticle (atomic ratio 1:1) is carried out using Monte Carlo simulation with the energetics described by Bozzolo-Ferrante-Smith method. The surface compositions of Au in Au-Ti nanoparticles are calculated based on the simulation that takes into account the size effect. The segregated surface compositions of Au in the Au-Ti binary alloy single-crystal nanoparticles (with particle diameter of 10-100 nm) are observed to be larger than that of the corresponding bulk single crystal (with the particle diameter > 100 nm). The details of Monte Carlo simulation and the calculated surface compositions due to segregation are discussed.

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Periodical:

Journal of Metastable and Nanocrystalline Materials (Volume 23)

Pages:

203-206

DOI:

https://doi.org/10.4028/www.scientific.net/JMNM.23.203

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Online since:

January 2005

Authors:

Rengaswamy Jayaganthan, Gan Moog Chow

Keywords:

Monte-Carlo Simulation, Nanoparticle, Surface Segregation

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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