Molecular Dynamics Study of the Devitrification of Amorphous Copper Nanoparticles in Vacuum and in a Silver Shell

Abstract

The process of the devitrification of copper nanoparticles in vacuum and in a silver shell during heating was studied using a molecular dynamics simulation. The results show that there is an inverse relationship between the particle diameter and devitrification temperature. As the size of the particles decreases, the temperature at which devitrification occurs increases due to a higher fraction of atoms near the interface. The presence of a silver shell leads to a significant increase in the devitrification temperature of the copper nanoparticles. For the considered particle sizes, the difference between the devitrification temperatures without a shell and with a shell ranged from 130 K for copper particles with a diameter of 11 nm to 250 K for 3 nm particles. The mechanisms of the nucleation of a crystalline phase in particles in vacuum and in a silver shell are significantly different. In the first case, crystalline nuclei are predominantly formed near the surface, while in the second case, on the contrary, they are formed within the particle’s volume.