Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles

Abstract

A complex approach combining atomistic molecular dynamics (MD) and thermodynamic simulations was applied to predict segregation in binary Au-Ag nanoparticles consisting of 2000 atoms (of about 4 nm in size). Both approaches predict the surface segregation of Ag to the surface of Au-Ag nanoalloys. Besides, Au-Ag nanoparticles demonstrated an onion like structure with an outer Ag monolayer. The results of MD and thermodynamic simulations agree with the available experimental data.

Keywords

• Au-Ag nanoparticles
• surface segregation
• molecular dynamics
• thermodynamic simulation