We report an extensive ab initio study of self-interstitials in V and Mo. Contrary to the widely accepted picture, the  dumbbell is found to be the most stable structure. The activated state for migration is the crowdion configuration, with an extremely low barrier (similar to0.01 eV), suggesting 1d (one-dimensional) diffusion at low temperatures and 3d diffusion at high temperature. In the case of Mo, the energy landscape between the  and  dumbbells is very shallow. Predicted migration energies and self-interstitial structures are consistent with experiment.
|Number of pages||4|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 1 Dec 2002|
- BCC TRANSITION-METALS