Doping effect on the Janus-like structure of a copper–iron bimetallic nanocluster and its solid–liquid phase transition

taherkhani, farid; seresht, pegah freshteh;

A molecular dynamics simulation with a new-application potential model has been explored for melting temperature, radial distribution of iron–copper bimetallic nanoclusters, and their bulk for the first time. At low copper weight percentages, the melting temperature changes a little for the bulk structures; however, for nanostructures, the variation of melting temperature is significant. At medium copper-doping values, there is a melting-temperature plateau in bimetallic
nanoclusters. For many catalysis applications, Janus-like structures are considered, which occur at around 53% iron weight in copper at room temperature, when copper–iron bimetallic nanoclusters clearly consist of two distinct faces. Our result for the melting temperature of the bulk alloy confirms the experimental result.