An Investigation of Thermal Properties of Cu-Au Janus Nanoparticles

TL;DR

This study uses molecular dynamics simulations to explore how the composition ratio in Cu-Au Janus nanoparticles affects their thermal stability, melting behavior, and atomic mobility, revealing composition-dependent properties.

Contribution

It provides new insights into the thermal and structural properties of Cu-Au Janus nanoparticles with varying compositions using MD simulations.

Findings

Cu-rich nanoparticles have higher melting temperatures.

Au-rich nanoparticles show surface-initiated melting.

Thermal stability depends on composition ratio.

Abstract

In this paper, the thermal and structural properties of Cu-Au (Copper-Gold) Janus nanoparticles with a diameter of 5 nm are investigated by using molecular dynamics (MD) simulations within the interactions defined by the many-body embedded atom model (EAM). A set of nanoparticle models has been constructed, with varying Cu and Au ratios. MD method is carried out to calculate the melting temperature, heat capacity, radial distribution function (RDF), Lindemann index, mean square displacement (MSD), and diffusion coefficients of these models. The findings demonstrate that nanoparticles rich in Cu exhibit a higher melting temperature and more defined phase transitions. In contrast, structures rich in gold exhibited reduced melting temperatures and showed surface-initiated melting behaviours. MD study highlights that the thermal stability and atomic mobility of Cu-Au Janus nanoparticles depend on the composition ratio and the dispersion of materials.