Modeling of processes of structure formation in bimetallic nanoalloys of different composition

Abstract

In this work the processes of an internal structure formation in copper-bearing nanoalloys of silver, cobalt and palladium were studied using molecular dynamics with a modified tight-binding potential. For each bimetallic system, five chemical compositions with different proportions of copper atoms were investigated. Non-structural clusters, obtained by melting the primary fcc nanoparticles, were then subjected to freezing procedure at room temperature with a fixed cooling rate. It is shown that upon cooling from the liquid superheated phase it is possible to form structural domains of different internal structure, including multiple nuclei of icosahedral symmetry. Some criteria for obtaining the ordered structure of the nano-melting core with a dense packing of atoms are determined.

Keywords

• nanoalloys
• molecular dynamics
• tight-binding potential
• structure formation