6533b85cfe1ef96bd12bd299

RESEARCH PRODUCT

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

Anton MöslangAleksejs GopejenkoPavel VladimirovYuri F. ZhukovskiiEugene A. Kotomin

subject

Condensed Matter::Quantum GasesNuclear and High Energy PhysicsMaterials scienceAb initioOxidechemistry.chemical_elementYttriumNanoclustersCondensed Matter::Materials ScienceCrystallographychemistry.chemical_compoundNuclear Energy and EngineeringchemistryImpurityVacancy defectAtomPhysics::Atomic and Molecular ClustersGeneral Materials ScienceDensity functional theoryPhysics::Atomic PhysicsPhysics::Chemical PhysicsNuclear chemistry

description

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.

yearjournalcountryeditionlanguage
2010-11-01Journal of Nuclear Materials
https://doi.org/10.1016/j.jnucmat.2010.09.005