Molecular dynamics simulations of threshold displacement energies in Fe

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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
Publication statusPublished - 17 Feb 2006


  • threshold displacement energy, alpha-Fe, computer simulation

ID: 66039