Investigation of thermal, structural and dynamical properties of (Aux–Cuy–Niy)N=32,108,256 ternary nanosystems: effect of Au addition to Cu–Ni bimetallic nanoclusters via MD simulation

Abstract

In this work, we have investigated the heating and cooling processes for ternary (Au_x–Cu_y–Ni_y)_N=32,108,256 nanoclusters with different Au mole fractions (x = 0, 0.1, 0.3, 0.5, 0.7, and 0.9) using molecular dynamics simulation. We have examined the effect of addition of Au atoms to Cu–Ni nanoclusters on the different thermodynamic, structural, and dynamical properties. Our thermodynamic results showed that the most stable structures (which correspond to the maximum melting points) for the sizes of N = 32, 108, and 256 are at x_Au = 0.7, 0.5, and 0.33, respectively. Our structural results showed that the ternary nanoclusters have almost homogeneous structures and core–shell regimes cannot be seen for them. The Au atoms tend to lie at outermost layers and so, Cu and Ni atoms lie at innermost layers. Also, our dynamical results indicated that as the Au mole fraction increases, the self-diffusion decreases.