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First principles simulations reveal that vacancies and interstitials in yttrium have high formation and low migration energies. Divacancies are efficient mediators for mass transfer in yttrium.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Understanding point defects is crucial for predicting material properties.
  • Metallic yttrium (Y) is an important material with limited data on defect properties.
  • First principles simulations offer a powerful tool to investigate atomic-scale phenomena.

Purpose of the Study:

  • To calculate formation energies and migration barriers of point defects in yttrium.
  • To elucidate the role of vacancies, divacancies, and interstitials in yttrium's self-diffusion.
  • To compare simulation results with experimental data and general trends in hexagonal close-packed (hcp) metals.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Simulations focused on self point defects: vacancies, divacancies, and single interstitials.
  • Energetic properties (formation energies, migration barriers, binding energies) were computed.

Main Results:

  • High vacancy formation energy (~1.8 eV) and moderate migration barriers (~0.65 eV) in yttrium.
  • Divacancies exhibit a binding energy of ~0.2 eV and lower migration barriers, indicating their role in mass transport.
  • The basal octahedral configuration is the stable interstitial site, with isotropic diffusion barriers (~0.4 eV).

Conclusions:

  • Calculated defect properties align with experimental self-diffusion data for yttrium.
  • Divacancies are identified as key mediators of mass transfer in yttrium.
  • The findings are consistent with trends observed in hcp metals with a specific c/a ratio.