Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9818389 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2005 | 8 Pages |
Abstract
The stability and mobility of self-interstitials and small interstitial clusters, In, in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) ã1 1 0ã dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The ã1 1 1ã orientation of the dumbbells becomes energetically more favourable for I5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of ã1 0 0ã loops, observed experimentally in α-Fe is discussed.
Related Topics
Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
F. Willaime, C.C. Fu, M.C. Marinica, J. Dalla Torre,