Vacancy-solute complexes and their clusters in iron

Jan Kuriplach, O. Melikhova, Christophe Domain, C. S. Becquart, D. Kulikov, L. Malerba, M. Hou, A. Almazouzi, C. A. Duque, A. L. Morales

    Research outputpeer-review


    In this contribution, several vacancy-solute complexes in iron are investigated theoretically from the viewpoint of positron annihilation. In particular, V-Si, V-P, V-Cr, V-Mn, V-Ni, V-Cu and V-Mo complexes are examined. In addition, nano-sized vacancy-Cu clusters in the Fe matrix are also studied. We concentrate on positron lifetimes and coincidence Doppler broadening profiles that bring complementary information about the studied complexes and their clusters. Positron calculations are carried out using the atomic superposition method employing realistic atomic configurations obtained recently using an ab initio pseudopotential method (vacancy-solute complexes) and Monte Carlo/molecular dynamics methods (vacancy-Cu clusters). The main aim of this study is to predict as to what extent such defects are detectable and differentiable using positron annihilation techniques. The results obtained are discussed in the context of experimental data available in the literature.

    Original languageEnglish
    Pages (from-to)3303-3308
    Number of pages6
    JournalApplied Surface Science
    Issue number9
    StatePublished - Feb 2006
    EventProceedings of the Tenth International Workshop on Slow Positron Beam Techniques for Solids and Surfaces SLOPOS-10 -
    Duration: 19 Mar 200525 Mar 2005


    We are grateful to M.J. Puska for his ATSUP code that served as a basis for further developments. This work has been funded within the 6th Framework Program under the Integrated Project PERFECT (FI6O-CT-2003-508840). This work is a part of the research plan MS 0021620834 and the project no. 1K03025 that are both financed by the Ministry of Education of the Czech Republic. This work has been partially supported by the University of Antioquia (CODI), Colombia.

    FundersFunder number
    Euratom 6th Framework ProgramMS 0021620834, 1K03025, FI6O-CT-2003-508840
    Universidad de Antioquia

      ASJC Scopus subject areas

      • Condensed Matter Physics
      • Surfaces and Interfaces
      • Surfaces, Coatings and Films

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