Abstract:

Modern supercomputers as the IBM Blue Gene/L provide the possibility to investigate large systems containing several hundred transition metal atoms. We present results on two examples, the size dependent evolution of structure and magnetism of elemental iron nanoparticles and the identification of structural comparison of competing morphologies of near-stoichiometric Fe-Pt and Co-Pt nanoparticles, which are currently discussed as media for future ultra-high density recording applications.