Journal
JOURNAL OF NUCLEAR MATERIALS
Volume 403, Issue 1-3, Pages 113-116Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2010.06.008
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Nanostructured ferritic alloys derive their strength from the dispersion of oxide nanoclusters in the ferritic matrix. We have explored the relative role of minor alloying elements like Ti and Zr on the stability of nanoclusters of vacancy-Y-Ti-O by density functional theory calculations and shown that the binding energy of these clusters increases when we replace Ti with Zr. This could imply faster nucleation of the nanoclusters which, in turn, may lead to finer dispersion of nanoclusters resulting in improved performance of ferritic alloys. Further, we show a core/shell structure for these nanoclusters in which the core is enriched in Y, O, Ti while the shell is enriched in Cr. (C) 2010 Elsevier B.V. All rights reserved.
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