Surface Segregation in Binary Metallic Nanoparticles: Atomistic Simulation and Thermodynamic Modeling
摘要
Abstract
The results of molecular dynamics and atomistic simulations demonstrated the segregation of Pd atoms to the surface of binary Pt–Pd nanoparticles and the surface segregation of Cr in Ni–Cr nanoparticles. At the same time, molecular dynamics results predicted a transition from the surface segregation of Cr to the surface segregation of Ni at low Cr contents in Ni–Cr nanoparticles.