A curved pathway for oxygen interstitial diffusion in aluminum

A. J. Ross, H. Z. Fang, Shunli Shang, G. Lindwall, Zi-kui Liu

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.

Original languageEnglish (US)
Pages (from-to)47-54
Number of pages8
JournalComputational Materials Science
Volume140
DOIs
StatePublished - Dec 1 2017

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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