Atomistic simulations of nanofabrication with ion beams

Kinetic Lattice Monte Carlo (KLMC) simulations can predict reaction pathways for the ion-beam-assisted fabrication of functional nanostructures. Three examples will be presented, which are based on different kinds of ion-solid-interaction: (i) High-dose ion implantation of species which are immiscible within the surface layer produces a far-from-equilibrium state. A post-implantation thermal treatment activates phase separation. According to predictive simulations the location and size of the nanoclusters can be controlled by boundary conditions (i.e. interfaces) and annealing parameters. (ii)Ion irradiation through an interface between immiscible phases leads to a thin interface film of an unstable alloy which is formed by collisional mixing. KLMC simulations of phase separation in this film predicts a self-organised/self-aligned nanocluster formation . (iii) Ion irradiation can produce chemical order in intermetallic alloys at low temperature. KLMC simulations show that chemical ordering requires mobile vacancies. Without irradiation the formation of vacancies requires high temperatures at which the ordered phase might be unstable. Thus, thermally activated ordering of some intermetallics like Heusler alloys is difficult, whereas ion irradiation orders them.
Process simulations of phase separation in Si implanted gate oxides and at ion irradiated Si/SiO2 interfaces have been performed in the framework of an European GROWTH, where a novel non-volatile memory transistor was developed. Irradiation-induced ordering studies are focussed on future magnetic recording materials (FePt) and materials for spintronics.