Structural Evolution of Iron–Copper (Fe–Cu) Bimetallic Janus Nanoparticles during Solidification: An Atomistic Investigation

Abstract

Bimetallic nanoparticles consist of two different metallic elements, which have attracted enormous interest from both the scientific and industrial points of view. Bimetallic nanoparticles could demonstrate not only a combination of properties related to the existence of two individual metals but also innovative properties due to association of two metals. Bimetallic nanoparticles have extensive applications in the broad area of metallic catalysts, electrochemicals, biosensors, and so forth. In the present investigation, iron–copper (Fe–Cu) bimetallic nanoparticles are designed and characterized using extensive molecular dynamics simulations. The Fe–Cu bimetallic nanoparticles can be oriented in random alloy, core–shell, Janus, and other morphologies, depending on their composition and thermal processing. Fe–Cu bimetallic nanoparticles clearly show a Janus morphology for the case of comparatively slower cooling rate. Face-centered cubic, body-centered cubic, and hexagonal close-packed structures are observed in the crystalline phase of Fe–Cu bimetallic nanoparticles. The phase transition from the liquid to the crystalline structure is extensively influenced by the cooling rate. Adaptive common neighbor analysis, radial density distributions, and potential energies have been used to characterize the Fe–Cu bimetallic nanoparticles. The present theoretical investigation on bimetallic nanoparticles will enhance our understanding associated with the physical phenomena for the development of various types of metallic nanoparticles.