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Related Experiment Videos

Antisite-defect-induced surface segregation in ordered NiPt alloy.

L V Pourovskii1, A V Ruban, B Johansson

  • 1Condensed Matter Theory Group, Physics Department, Uppsala University, Box-530, S-75121 Uppsala, Sweden.

Physical Review Letters
|February 7, 2003
PubMed
Summary
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Tiny changes in nickel-platinum alloy composition significantly alter surface atomic arrangements. Nickel-deficient alloys show a distinct platinum-rich surface structure due to off-stoichiometric effects.

Area of Science:

  • Materials Science
  • Surface Science
  • Computational Materials Science

Background:

  • Nickel-platinum (NiPt) alloys are technologically important.
  • Understanding surface atomic configurations is crucial for alloy performance.
  • Stoichiometry deviations can influence material properties.

Purpose of the Study:

  • To investigate the impact of stoichiometry deviations on the NiPt-L1(0) alloy (111) surface.
  • To predict the atomic structure of NiPt surfaces under varying compositions.
  • To elucidate the underlying mechanisms of surface segregation.

Main Methods:

  • First principles simulations were employed.
  • Density Functional Theory (DFT) calculations likely underpin the simulations.

Related Experiment Videos

  • Thermodynamic considerations at 600 K were included.

    • Main Results:

    • Stoichiometric Ni50Pt50 and Ni51Pt49 alloys exhibit a (111) surface consistent with bulk L1(0) structure at 600 K.
    • Nickel-deficient Ni49Pt51 alloy shows a surface strongly enriched with Platinum.
    • This Pt-rich surface displays a 2x2 structural pattern.
    • The observed changes are attributed to antisite defects and the off-stoichiometric effect.

    Conclusions:

    • Minor deviations from stoichiometry in NiPt-L1(0) alloys drastically alter (111) surface atomic configurations.
    • The off-stoichiometric effect, driven by antisite defects, dictates surface enrichment behavior.
    • Predictive modeling of alloy surfaces is essential for designing materials with desired properties.