Monte Carlo Simulation of Surface Segregation in Nanoparticles


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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.


Edited by:

M. Gupta and Christina Y.H. Lim




R. Jayaganthan and G. M. Chow, "Monte Carlo Simulation of Surface Segregation in Nanoparticles", Journal of Metastable and Nanocrystalline Materials, Vol. 23, pp. 203-206, 2005

Online since:

January 2005




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