Molecular dynamics simulations of threshold displacement energies in Fe

Lorenzo Malerba, Kai Nordlund, Janne Wallenius, Dmitry Terentyev

    Research outputpeer-review


    We compare systematically the threshold displacement energy surface of eleven interatomic potentials in Fe. We discuss in detail different possible defnitions of threshold displacement energies, and how they relate to different kinds of threshold displacement energies. We compare the threshold results to experiments, and find that none of the eleven tested potentials agrees fully with experiments. However, all the potentials predict some qualitative features in the same way, most importantly that the threshold energy surface close to the 100 crystal direction is flat and that the largest threshold energies occur around very roughly the 123 crystal direction.
    Original languageEnglish
    Pages (from-to)322-332
    JournalNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
    Issue number2
    StatePublished - 17 Feb 2006

    Cite this