6533b7d8fe1ef96bd126b5fc
RESEARCH PRODUCT
Ab initio modelling of Y-O cluster formation in γ-Fe lattice
Pavel VladimirovYuri A. MastrikovAleksejs GopejenkoEugene A. KotominAnton MöslangYuri F. ZhukovskiiVladimir A. Borodinsubject
ChemistryBinding energyOxideAb initioNanoparticle02 engineering and technology021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesMolecular physicsElectronic Optical and Magnetic Materialschemistry.chemical_compoundImpurityLattice (order)0103 physical sciencesAtomPhysics::Atomic and Molecular ClustersAtomic physics010306 general physics0210 nano-technologydescription
Ab initio modelling of Y and O impurity atoms as well as VFe vacancies in the fcc-Fe lattice is performed in order to calculate the interactions between these defects, which are important for understanding of nanoparticles’ formation within the oxide dispersed strengthened steels. Large scale parallel calculations based on plane-wave method realised in VASP computer code show that VFe vacancies considerably influence the binding between the impurity atoms. In this study, we present the results of performed calculations providing the detailed information about the binding energies between the defects, the changes of their effective charges as well as displacements of the substitute atoms relatively the host atom positions. The energy barriers for the migration trajectories of impurity atoms have been also found by performing the large-scale calculations within the nudge elastic band method.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-08-31 | physica status solidi (b) |