We report an extensive ab initio study of self-interstitials in V and Mo. Contrary to the widely accepted picture, the (formula presented) dumbbell is found to be the most stable structure. The activated state for migration is the crowdion configuration, with an extremely low barrier (formula presented) suggesting (formula presented) (one-dimensional) diffusion at low temperatures and (formula presented) diffusion at high temperature. In the case of Mo, the energy landscape between the (formula presented) and (formula presented) dumbbells is very shallow. Predicted migration energies and self-interstitial structures are consistent with experiment.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2002|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics