Modeling Structural and Magnetic Phase Transitions in Iron-Nickel Nanoparticles

Martensitic phase transformations and magnetovolume effects in iron-nickel alloys are intimately related. The term Invar is widely used to characterize the unusual physical properties accompanying structural and magnetic instabilities such as those observed in the vicinity of the critical composition Fe₆₅Ni₃₅. We discuss the crossover from bulk iron-nickel alloys to nanoparticles with respect to structural and magnetic behavior. By employing molecular-dynamics and Monte Carlo methods, we find the absence of structural instabilities in defect-free particles, a linear scaling of the austenitic transformation temperature with the reciprocal cluster radius, as well as a decrease of the magnetic transition temperature with decreasing particle size.