6533b839fe1ef96bd12a6455
RESEARCH PRODUCT
Ab initio modelling of the initial stages of the ODS particle formation process
Maksim SokolovVladimir A. BorodinAnton MöslangYuri F. ZhukovskiiSascha KochYuri A. MastrikovPavel VladimirovEugene A. KotominAleksejs Gopejenkosubject
Nuclear and High Energy PhysicsStructural materialMaterials scienceAb initioNanoparticle02 engineering and technologyFusion power021001 nanoscience & nanotechnology01 natural sciences7. Clean energyChemical physicsAb initio quantum chemistry methodsLattice (order)0103 physical sciences010306 general physics0210 nano-technologyInstrumentationdescription
Abstract Oxide-Dispersion Strengthened (ODS) steels with Y2O3 nanoparticles are promising structural materials for fision and future fusion reactors. A large number of experimental as well as theoretical studies provided valuable information on the ODS particle formation process. However, some important details of this process still remain unexplained. We present the results of ab initio VASP calculations of the initial steps of the ODS particle formation. At these steps Y solute atoms are stabilized in the Fe lattice by vacancies, which create a basis for the future growth of Y2O3-particle. Interaction of multiple vacancies and solution Y and O atoms has been studied in various combinations and configurations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-11-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |