Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe

Alexander Bakaev, Dmitry Terentyev, Xinfu He, Dimitri Van Neck

    Research outputpeer-review


    The interaction of Mn, Si and Cr with a vacancy and self-interstitial defects in BCC Fe has been analyzed using ab initio calculations. While the interaction of the considered solute clusters with a single vacancy is linearly additive, there is a considerable synergetic effect in the case of self-interstitial atoms, found to bind strongly with Mn-Si pairs. The latter therefore act as deep trapping configurations for self-interstitials. At the same time, the presence of the point defects nearby weakly attractive Mn-Si pairs significantly enhances the solute-solute binding. The revealed effects are rationalized on the basis of charge density and local magnetic moment distributions.
    Original languageEnglish
    Pages (from-to)5-9
    JournalJournal of Nuclear Materials
    Issue number1-3
    StatePublished - Dec 2014

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