Size effect on the structural and magnetic phase transformations of iron nanoparticles

Iron nanoparticles are among the most promising low-dimensional materials in terms of applications. This particularity is attributable to the magnetic properties of these nanoparticles, which exhibit different allotropes as a function of temperature. In this work, we sought to characterise at the atomic scale how their structural and magnetic transformations can be affected by the size. To achieve this objective, we developed a tight-binding model incorporating a magnetic contribution via a Stoner term implemented in a Monte Carlo code to relax the structure and the magnetic state. Using our approach, we show that magnetism is strongly reinforced by the surface, which leads to an increase in the Curie temperature as the size of the particle decreases contrary to the solid-solid transition temperature. Our work thus provides a deep understanding at the atomic scale of the key factors that determine the structural and magnetic properties of Fe nanoparticles, shedding more light on their unique character, which is crucial for further applications.