Strongly non-Arrhenius self-interstitial diffusion in vanadium

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

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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 (US)
Pages (from-to)060102-1-060102-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number6
DOIs
StatePublished - Aug 2004

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Zepeda-Ruiz, L. A., Rottler, J., Han, S., Ackland, G. J., Car, R., & Srolovitz, D. J. (2004). Strongly non-Arrhenius self-interstitial diffusion in vanadium. Physical Review B - Condensed Matter and Materials Physics, 70(6), 060102-1-060102-4. https://doi.org/10.1103/PhysRevB.70.060102