Molecular dynamics study of alloying process of Cu–Au nanoparticles with different heating rates

Abstract

In this paper, molecular dynamics (MD) simulation is utilized for the investigation of impact of heating rates on Au and Cu nanoparticles alloying process. Aggregation of contacted nanoparticles experiences three stages due to the contacting, while the alloying process can be distinguished into five regimes because of the contacting and melting. Different heating rates result in different contact temperatures. The decrease of the potential energy can be observed when the temperature reaches the melting temperature. When the temperature reaches the melting point, shrinkage ratio and relative gyration radius have drastic changes during the alloying process. It is shown that heating rates have an apparent effect on the shrinkage ratio and the relative gyration radius during the fusing process, and the shrinkage ratio and the relative gyration radius of Au and Cu alloying systems with lower heating rates have relative larger increasing ratio and decreasing ratio, respectively.