Self-interstitials in V and Mo

Seungwu Han, Luis A. Zepeda-Ruiz, Graeme J. Ackland, Roberto Car, David J. Srolovitz

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


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 languageEnglish (US)
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number22
StatePublished - 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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