Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study

Alexander Bakaev, Dmitry Terentyev, Bert Bonte, T. P. C. Klaver, P. Olsson, D. Van Neck, Andrii Dubinko

    Research outputpeer-review


    Basic properties of minor alloying elements, namely Mo, W, Nb, Ta, V, Mn, Si entering the conventional and reduced-activation structural Fe–(9–12)Cr steels have been analyzed using ab initio calculations. The electronic structure calculations were applied to study the interaction of minor alloying elements with a number of important and well defined lattice structures, such as point defects, the 1/2〈1 1 1〉 screw dislocation core, high angle symmetric grain boundaries and free surfaces. The studied elements were classified according to their similarities and discrepancies regarding the interaction with the above mentioned defects. The refractory alloying elements are found to follow the same trend whereas Mn and Si exhibit peculiar behavior with respect to the interaction with both point and extended lattice defects. The obtained results are discussed and compared with previously published ab initio and available experimental data.
    Original languageEnglish
    Pages (from-to)237-246
    JournalJournal of Nuclear Materials
    Issue number1-3
    StatePublished - Jan 2014

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