Stability of FePt, FePt3 Nanoclusters of Different Habits

Calculations of the total energy Fe-Pt nanoclusters, corresponding in phase diagram to compositions FePt, FePt3 intermetallics and possessing either characteristic structures L10 L12, respectively, or non-characteristic disordered structure A1, as well various particle habits (cuboctahedra, icosahedra) are carried out by molecular dynamics for first time. The dependences cluster stability on their size temperature plotted, along with schemes transformations morphology dependence melting points clusters these size. range (2–8 nm) corresponds sizes particles observed high-resolution electron microscopy. It is shown that species play an essential part proceeding under heating nanostructured system leading formation nanocrystals highly ordered giant coercivity cubic nanoclusters L12. With increase size, increase, tending saturation dependencies within above 10 nm. least stable those A1 icosahedral habit.