Self-interstitials in V and Mo

S Han, L A Zepeda-Ruiz, R Car, D J Srolovitz, Graeme Ackland

Research output: Contribution to journalArticlepeer-review

Abstract

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 (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 [111] and [110] dumbbells is very shallow. Predicted migration energies and self-interstitial structures are consistent with experiment.

Original languageEnglish
Article number220101
Pages (from-to)-
Number of pages4
JournalPhysical review B: Condensed matter and materials physics
Volume66
Issue number22
DOIs
Publication statusPublished - 1 Dec 2002

Keywords

  • BCC TRANSITION-METALS
  • POTENTIALS
  • VANADIUM

Cite this