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

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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
Publication statusPublished - Dec 2014


  • Ab initio calculations, Local magnetic moments, Mn and Si, Self-interstitial, Self-interstitial atoms, Single vacancies, Solute cluster, Synergetic effect

ID: 3751633