Atomistic simulation of the melting behavior of the Au-Ag nanoparticles with core-shell structure

Abstract

Melting of the Au-Ag nanoparticle with core-shell structure was investigated by molecular dynamic simulation. Structural behavior of the nanoparticle was investigated in the range of temperature from 300 to 1300K. To detect the melting point Lindemann index was calculated during the simulation in the whole temperature range. It is shown that the melting of the Au-Ag nanoparticle under consideration occurs at the temperature of about 900 K. To detect the structural changes the radial distribution function was computed before and after melting. It is shown that the core-shell structure of the nanoparticle is not preserved due to the increased diffusion.