Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice |
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Authors: | Aleksejs Gopejenko Yuri F Zhukovskii Eugene A Kotomin |
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Affiliation: | a Institute of Solid State Physics, University of Latvia, Kengaraga Str. 8, LV-1063 Riga, Latvia b Karlsruhe Institute of Technology, Institute for Materials Research-I, P.O. Box 3640, 76021 Karlsruhe, Germany |
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Abstract: | Using results of density functional theory (DFT) calculations the first attempt towards the understanding of Y2O3 particles formation in oxide dispersed strengthened (ODS) ferritic-martensitic steels was performed. The present work includes modeling of single defects (O impurity atom, Fe vacancy and Y substitute atom), interaction between substituted Y atoms, Y-Fe vacancy pairs and oxygen impurity atoms in the iron matrix. The calculations have showed the repulsive interaction between the two Y substitute atoms at any separation distances that might mean that the oxygen atoms or O atoms with vacancies are required to form binding between atoms in the yttrium oxide nanoclusters. |
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