Shape-dependent structural and magnetic properties of Fe nanoparticles studied through simulation methods

Studying the shape-dependent structural and magnetic properties of nanoparticles is one of the most necessary scientific challenges in order to match these nano-objects for adequate applications. In this research paper, the shape effect of iron nanoparticles (FeNPs) on structural and magnetic properties was investigated on the basis of a combination of Molecular Statics (MS) and Monte Carlo (MC) simulations. To this end, three kinds of FeNP shapes (such as spherical, planar and rod) in an equal volume have been considered. The coordination number distribution of FeNPs obtained from the data extracted by MS simulations was exploited for performing MC simulations on the familiar Ising model. The numerical findings obtained showed that the structural stability, the Curie temperature as well as the shape of the hysteresis loop are correlated with the FeNP shape.