| dc.contributor.author | Platonenko, Alexander | |
| dc.contributor.author | Gryaznov, Denis | |
| dc.contributor.author | Zhukovskii, Yuri F. | |
| dc.contributor.author | Kotomin, Eugene A. | |
| dc.date.accessioned | 2020-10-02T11:13:43Z | |
| dc.date.available | 2020-10-02T11:13:43Z | |
| dc.date.issued | 2018 | |
| dc.identifier.issn | 0370-1972 | |
| dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52633 | |
| dc.description | This study has been carried out within the framework of the EURO fusion Consortium and has been provided funding from the Euratom research and training program 2014–2018 under grant agreement No. 633053. The authors are indebted to A.I. Popov, A.C. Lushchik and R. Vila for stimulating discussions. Technical assistance from O. Lisovski is appreciated too. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Calculations have been performed using Marconi supercomputer system based in Italy at CINECA Supercomputing Centre. | en_US |
| dc.description.abstract | Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions Oi. Thus, the study of interstitial ion migration is of key importance for the prediction of radiation damage in oxides. In this study, several possible migration trajectories for neutral and charged interstitial oxygen ions are calculated in MgAl2O4 spinel using the first principles calculations of atomic and electronic structure. The lowest energy barriers are ≈1.0–1.1 eV and 0.8 eV, respectively. The effective atomic charges, charge redistribution, and lengths of bonds closest to Oi interstitials are analyzed in detail. | en_US |
| dc.description.sponsorship | EURO fusion Consortium Euratom research and training program 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.language.iso | eng | en_US |
| dc.publisher | Wiley-VCH Verlag | en_US |
| dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
| dc.relation.ispartofseries | Physica Status Solidi (B);255; 1800282 | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
| dc.subject | Radiation defects | en_US |
| dc.subject | Magnesium-aluminium spinel | en_US |
| dc.subject | interstitial oxygen | en_US |
| dc.subject | diffusion | en_US |
| dc.subject | first principles calculations | en_US |
| dc.title | First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4 | en_US |
| dc.title.alternative | First principles simulations on migration paths of oxygen interstitials in magnesium aluminate spinel | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |
| dc.identifier.doi | 10.1002/pssb.201800282 | |
