Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice

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• 作者：Aleksejs Gopejenko ; Yuri F. Zhukovskii ; Pavel V. Vladimirov ; Eugene A. Kotomin ; Anton Mö ; slang
• 刊名：Journal of Nuclear Materials
• 出版年：2010
• 出版时间：30 November 2010
• 年：2010
• 卷：406
• 期：3
• 页码：345-350
• 全文大小：1795 K

文摘

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.