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Sökning: WFRF:(Johansson Börje) > Pourovskii L. V.

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  • Pourovskii, L. V., et al. (författare)
  • Antisite-defect-induced surface segregation in ordered NiPt alloy
  • 2003
  • Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 90:2
  • Tidskriftsartikel (refereegranskat)abstract
    • By means of first principles simulations we demonstrate that tiny deviations from stoichiometry in the bulk composition of the NiPt-L1(0) ordered alloy have a great impact on the atomic configuration of the (111) surface. We predict that at T=600 K the (111) surface of the Ni51Pt49 and Ni50Pt50 alloys corresponds to the (111) truncation of the bulk L1(0) ordered structure. However, the (111) surface of the nickel deficient Ni49Pt51 alloy is strongly enriched by Pt and should exhibit the pattern of the 2x2 structure. Such a drastic change in the segregation behavior is due to the presence of different antisite defects in the Ni- and Pt-rich alloys and is a manifestation of the so-called off-stoichiometric effect.
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  • Pourovskii, L. V., et al. (författare)
  • Bulk ordering and surface segregation in Ni50Pt50
  • 2001
  • Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 6403:3
  • Tidskriftsartikel (refereegranskat)abstract
    • Interatomic interactions obtained from the effective screened generalized-perturbation method have been applied in Monte Carlo simulations to derive the bulk and surface-alloy configurations for Ni50Pt50 The calculated order-disorder transition temperature and short-range order parameters in the bulk compare well with experimental data. The surface-alloy compositions for the (111) and (110) facets above the ordering transition temperature are also found to be in a good agreement with experiments. It is demonstrated that the segregation profile at the (110) surface of NiPt is mainly caused by the unusually strong segregation of Pt into the second layer and the interlayer ordering due to large chemical nearest-neighbor interactions.
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