Monte Carlo Simulation of Surface Segregation in Nanoparticles
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.
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