Molecular dynamics simulations of threshold displacement energies in Fe

✍ Scribed by K. Nordlund; J. Wallenius; L. Malerba

• Publisher: Elsevier Science
• Year: 2006
• Tongue: English
• Weight: 332 KB
• Volume: 246
• Category: Article
• ISSN: 0168-583X
• DOI: 10.1016/j.nimb.2006.01.003

✦ Synopsis

We compare systematically the threshold displacement energy surface of 11 interatomic potentials in Fe. We discuss in detail different possible definitions of threshold displacement energies, and how they relate to different kinds of experimental threshold displacement energies. We compare the threshold results to experiments, and find that none of the 11 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 1 0 0 crystal direction is flat and that the largest threshold energies occur around very roughly the 1 2 3 crystal direction.