Strongly non-Arrhenius self-interstitial diffusion in vanadium

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

Research output: Contribution to journalArticlepeer-review

Abstract

We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular-dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other <111> directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T<600 K, this behavior arises from temperature-dependent correlations. At T>600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T.

Original languageEnglish
Article number060102
Pages (from-to)-
Number of pages4
JournalPhysical review B: Condensed matter and materials physics
Volume70
Issue number6
DOIs
Publication statusPublished - Aug 2004

Keywords

  • COMPUTER-SIMULATION
  • MOLECULAR-DYNAMICS
  • DEFECT PRODUCTION
  • ATOM CLUSTERS
  • METALS
  • MIGRATION
  • BCC
  • DAMAGE
  • DISPLACEMENT
  • MOBILITY

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