Molecular Dynamics Simulation of the Coalescence and Melting Process of Cu and Ag Nanoparticles

Hui Guo,Chuanjie Wang,Qiang Zhu,Gang Chen,Peng Zhang,Linfu Zhang,Giuseppe Pellicane

doi:10.1155/2021/9945723

Abstract

The coalescence and melting process of different sizes and arrangements of Ag and Cu nanoparticles is studied through the molecular dynamics (MD) method. The results show that the twin boundary or stacking fault formation and atomic diffusion of the nanoparticles play an important role in the different stages of the heating process. At the beginning of the simulation, Cu and Ag nanoparticles will contact to each other in a very short time. As the temperature goes up, Cu and Ag nanoparticles may generate stacking fault or twin boundary to stabilize the interface structure. When the temperature reaches a critical value, the atoms gain a strong ability to diffuse and eventually melt into one liquid sphere. The coalescence point and melting temperature increase as cluster diameter increases. Moreover, the arrangement of Cu and Ag nanoparticles has a certain effect on the stability of the initial joint interface, which will affect subsequent coalescence and melting behavior.

Highlights

Nanoparticles have attracted much attention because of their unique chemical and physical properties [1, 2]. They are already used in many fields, such as microelectronics, biomedicine, catalytic chemistry, and sensors [3,4,5,6,7,8]
More and more researchers from a variety of engineering and academic fields are especially interested in bimetallic nanoparticles [9, 10]. e interaction between different metal nanoparticles makes them possess more unique physical and chemical properties that single metal does not have, and these properties are not those of a simple combination of two metals[11]
As for a Cu-Ag nanoparticle, many research studies have been conducted on its synthesis method [12,13,14]

Summary

Introduction

Nanoparticles have attracted much attention because of their unique chemical and physical properties [1, 2]. They are already used in many fields, such as microelectronics, biomedicine, catalytic chemistry, and sensors [3,4,5,6,7,8]. Erefore, many scholars [22,23,24] have used the MD method to simulate the melting process of pure metals and the coalescence and melting process of bimetallic nanoparticles. The MD method is used to explore the coalescence and melting process of Cu and Ag nanoparticles at the atomic scale

Method of Simulation

Ag re

MSD Ag Cu

Fit Curve Fit Curve