Prediction of Segregation in Binary Metal Nanoparticles: Thermodynamic and Atomistic Simulations

Abstract

A complex approach based on thermodynamic and atomistic simulations is used to predict segregation in binary metal nanoparticles of Cu–Ni and Ag–Au. The results of thermodynamic simulation within the model of limited source of segregating component agree with those of the atomistic simulation, and both predict the surface segregation of Cu atoms in the Cu–Ni nanoalloys and the segregation of Ag atoms at the surface of the binary Ag–Au nanoparticles.