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

作者：Gopejenko Aleksejs^*; Zhukovskii Yuri F; Vladimirov Pavel V; Kotomin Eugene A; Moeslang Anton

来源：Journal of Nuclear Materials, 2010, 406(3): 345-350.

DOI：10.1016/j.jnucmat.2010.09.005

Using results of density functional theory (DFT) calculations the first attempt towards the understanding of Y(2)O(3) 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.

• 出版日期2010-11-30