Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
| dc.contributor.author | Mastrikov, Yuri A. | |
| dc.contributor.author | Sokolov, Maksim N. | |
| dc.contributor.author | Kotomin, Eugene A. | |
| dc.contributor.author | Gopejenko, Aleksejs | |
| dc.contributor.author | Zhukovskii, Yuri F. | |
| dc.date.accessioned | 2020-10-02T11:09:12Z | |
| dc.date.available | 2020-10-02T11:09:12Z | |
| dc.date.issued | 2018 | |
| dc.description | This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euroatom research and training programme 2014–2018 under grant agreement No 633053. The authors are indebted to A. Möslang and P. V. Vladimirov for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission. | en_US |
| dc.description.abstract | Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms. | en_US |
| dc.description.sponsorship | EUROfusion Consortium Euroatom research and training programme 2014–2018 under grant agreement No 633053; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
| dc.identifier.doi | 10.1002/pssb.201800346 | |
| dc.identifier.issn | 1521-3951 | |
| dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52627 | |
| dc.language.iso | eng | en_US |
| dc.publisher | Wiley-VCH GmbH | en_US |
| dc.relation.ispartofseries | Physica Status Solidi (B);256 (5); 1800346 | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
| dc.subject | defects | en_US |
| dc.subject | DFT calculations | en_US |
| dc.subject | oxide dispersion strengthened (ODS) steels | en_US |
| dc.subject | yttrium oxide | en_US |
| dc.title | Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |