0000000000328647
AUTHOR
Pavel Vladimirov
Ab initio modelling of Y-O cluster formation in γ-Fe lattice
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 rel…
Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3
The local structure and lattice dynamics in cubic Y2O3were studied at the YK-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.
Modeling of yttrium, oxygen atoms and vacancies in γ-iron lattice
Abstract Development of the oxide dispersion strengthened (ODS) steels for fission and fusion reactors requires a deep understanding of the mechanism and kinetics of Y 2 O 3 nanoparticle precipitation in the steel matrix. Therefore, it is necessary to perform a large-scale theoretical modeling of the Y 2 O 3 formation. In the current study, a series of first-principles calculations have been performed on different elementary clusters consisting of pair and triple solute atoms and containing: (i) the Y–Fe-vacancy pairs, (ii) the two Y atoms substituted for Fe lattice atoms and (iii) the O impurity atoms dissolved in the steel matrix. The latter is represented by a face-centered cubic γ-Fe si…
Overview of the HCPB Research Activities in EUROfusion
In the framework of the EUROfusion’s Power Plant Physics and Technology, the working package breeding blanket (BB) aims at investigating four different BB concepts for an EU demonstration fusion reactor (DEMO). One of these concepts is the helium-cooled pebble bed (HCPB) BB, which is based on the use of pebble beds of lithiated ternary compounds and Be or beryllides as tritium breeder and multiplier materials, respectively, EUROFER97 as structural steel and He as coolant. This paper aims at giving an overview of the EU HCPB BB Research and Development (R&D) being developed at KIT, in collaboration with Wigner-RCP, BUTE-INT, and CIEMAT. The paper gives an outline of the HCPB BB design evolut…
Interaction Between Oxygen and Yttrium Impurity Atoms as well as Vacancies in fcc Iron Lattice: Ab Initio Modeling
Synthesis of advanced radiation-resistant steels as construction materials for nuclear reactors, which contain the uniformly distributed yttria precipitates (ODS steels), is an important task for ecological security of nuclear plants. The initial stage of theoretical simulation on oxide cluster growth in the steel matrix is a large-scale ab initio modeling on pair- and triple-wise interaction between the Y and O impurity atoms as well as Fe vacancies, including their different combinations, in the paramagnetic face-centered-cubic (fcc) iron lattice. Calculations on the pair of Y atoms have shown that no bonding appears between them, whereas a certain attraction has been found between Y subs…
Ab initio modelling of the initial stages of the ODS particle formation process
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 combination…
ODS steel raw material local structure analysis using X-ray absorption spectroscopy
Oxide dispersion strengthened (ODS) steels are promising materials for fusion power reactors, concentrated solar power plants, jet engines, chemical reactors as well as for hydrogen production from thermolysis of water. In this study we used X-ray absorption spectroscopy at the Fe and Cr K-edges as a tool to get insight into the local structure of ferritic and austenitic ODS steels around Fe and Cr atoms and its transformation during mechanical alloying process. Using the analysis of X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) we found that for austenitic samples a transformation of ferritic steel to austenitic steel is detectable after …
Advancements in the Helium-Cooled Pebble Bed Breeding Blanket for the EU DEMO: Holistic Design Approach and Lessons Learned
The helium-cooled pebble bed (HCPB) blanket is one of the two concepts proposed as a driver blanket for the European Union Demonstration Fusion Power Reactor (EU DEMO). In contrast to past conceptual design studies, in the frame of the current Power Plant Physics and Technology of the EUROfusion Consortium, the ongoing EU DEMO preconceptual design activities have adopted a holistic and integrated (i.e., systems engineering) design approach. As a consequence of this new approach, many interfaces and requirements have been identified, some of them driving the design of the blankets. This paper shows the advancements in the HCPB breeding blanket and describes the lessons learned after implemen…
Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix
Abstract Strengthening of the ODS steels by Y2O3 precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y2O3 powder before their mechanical alloying leads to the formation of YTiO3, Y2TiO5, and Y2Ti2O7 nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions be…
Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice
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.