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Calculations of the properties of single and multiple defects in nickel

Journal of Physics F: Metal Physics, ISSN: 0305-4608, Vol: 16, Issue: 10, Page: 1373-1384
1986
  • 23
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Metrics Details

  • Citations
    23
    • Citation Indexes
      23
  • Captures
    9

Article Description

The properties of single and multiple defects in Ni were calculated by molecular dynamics simulation using an effective interaction potential derived with the aid of a new method developed by Dagens for transition metals. The formation and migration energies of single vacancies are 1.33 and 0.90 eV, respectively. Di-, tri- and tetravacancies are weakly bound, with respective binding energies of 0.004, 0.10 and 0.24 eV. The divacancies are more mobile than the single vacancies, having a migration energy of 0.47 eV. Self-interstitials are found to be stable in the (100) dumbbell configuration; their energies of formation and migration are 4.16 and 0.12 eV, respectively. Multiple interstitials are strongly bound; like the single dumbbell interstitials, di-interstitials are highly mobile. The respective binding and migration energies for di- and tri-interstitials are 1.13 and 0.17 eV, and 2.67 and approximately 0.50 eV. The theoretical results are compared with the available experimental measurements and with previous defect calculations based on a short-range empirical potential.

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