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

111 Scopus citations


We report an extensive ab initio study of self-interstitials in V and Mo. Contrary to the widely accepted picture, the 〈111〉 dumbbell is found to be the most stable structure. The activated state for migration is the crowdion configuration, with an extremely low barrier (∼0.01 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 〈111〉 and 〈110〉 dumbbells is very shallow. Predicted migration energies and self-interstitial structures are consistent with experiment.

Original languageEnglish (US)
Article number220101
Pages (from-to)2201011-2201014
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number22
StatePublished - Dec 1 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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