Molecular dynamics simulations of irradiation of α-Fe thin films with energetic Fe ions under channeling conditions

Abstract

Using molecular dynamics simulations with recent interatomic potentials developed for Fe, we have studied the defects in thin films of pure bcc Fe induced by the displacement cascade produced by Fe atoms of 50, 100, and 150keV impinging under a channeling incident angle of 6° to a [001] direction.The thin films have a thickness between 40 and 100nm, to reproduce the thickness of the samples used in transmission electron microscope in situ measurements during irradiation. In the simulations we focus mostly on the effect of channeling and free surfaces on damage production. The results are compared to bulk cascades. The comparison shows that the primary damage in thin films of pure Fe is quite different from that originated in the volume of the material. The presence of near surfaces can lead to a variety of events that do not occur in bulk collisional cascades, such as the production of craters and the glide of self-interstitial defects to the surface. Additionally, in the range of energies and the incident angle used, channeling is a predominant effect that significantly reduces damage compared to bulk cascades.