Luminescence characteristics of magnesium aluminate spinel crystals of different stoichiometry

We are grateful to Drs E. Vasil’chenko and A. Maaroos for the help with experiments and useful discussions. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. In addition, the research leading to these results has received funding from the Estonian Research Council Institutional Research Funding IUT02-26.Magnesium aluminate spinel single crystals with different stoichiometry, MgAl2O4 (1:1 spinel) and MgO 2.5Al2O3 (1:2.5) were investigated using different optical methods (cathode-, photo- and thermally stimulated luminescence (TSL), optical absorption, "creation spectra" of TSL peaks and phosphorescence by VUV radiation). Low-temperature charge carrier traps and the position of intrinsic UV emission bands depend on the degree of stoichiometry. Antisite defects (ADs), Mg2+ or Al3+ located in a "wrong" cation site (Mg|A1 or Al|Mg) are the main as-grown structural defects, which serve also as efficient traps for electrons and holes as well as seeds for bound excitons. AD concentration is especially high in 1:2.5 spinel. There are several manifestations of ADs (electronic excitations near ADs) in the spectral region of 7-7.5 eV, slightly below the energy gap.Eesti Teadusagentuur IUT02-26; H2020 Euratom 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 CAMART

Thermal annealing and transformation of dimer F centers in neutron-irradiated Al2O3 single crystals

This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. In addition, the research leading to these results has received funding from the Estonian Research Council grant (PUT PRG619).The precise study of the thermal annealing of the F2-type dimer defects, being under discussion in the literature for a long time and responsible for the number of absorption bands below 4.5 eV, has been performed in corundum single crystals irradiated by fast neutrons with a fluence of 6.9 × 1018 n/cm2. The Gaussian components of the radiation-induced optical absorption with the maxima at 4.08, 3.45 and 2.75 eV have been considered as a measure of the F2, F2+and F22+centers, respectively. In contrast to the Fand F+ centers, the concentration of which continuously decreases at the sample heating up to 1100 K, the concentration of dimer defects with different charge states passes the increasing stages above 500 K starting from the F22+centers. The tentative mechanisms of such rise of the F22+centers as well as of the subsequent transformation/rise of dimer centers, F22+→F2+→F2at 650-800 K are considered. The possible sources of carriers needed for the recharging of dimer centers are also analysed on the basis of thermally stimulated luminescence measurements up to ~850 K.EUROfusion Consortium, Euratom research and training programme 2014-2018 and 2019-2020, grant agreement No 633053; Estonian Research Council grant (PUT PRG619); 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 CAMART

Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals

This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under Grant Agreement No. 633053 and Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion application”. The views and opinions expressed herein do not necessarily reflect those of the European Commission. In addition, the research leading to these results has received funding from the Estonian Research Council grant (PUT PRG619).A single radiation-induced superoxide ion O2- has been observed for the first time in metal oxides. This structural defect has been revealed in fast-neutron-irradiated (6.9×1018n/cm2) corundum (α-Al2O3) single crystals using the EPR method. Based on the angular dependence of the EPR lines at the magnetic field rotation in different planes and the determined g tensor components, it is shown that this hole-type O2- center (i) incorporates one regular and one interstitial oxygen atoms being stabilized by a trapped hole (S = 1/2), (ii) occupies one oxygen site in the (0001) plane being oriented along the a axis, and (iii) does not contain any other imperfection/defect in its immediate vicinity. The thermal stepwise annealing (observed via the EPR signal and corresponding optical absorption bands) of the O2- centers, caused by their destruction with release of a mobile ion (tentatively the oxygen ion with the formal charge −1), occurs at 500–750 K, simultaneously with the partial decay of single F-type centers (mostly with the EPR-active F+ centers). The obtained experimental results are in line with the superoxide defect configurations obtained via density functional theory (DFT) calculations employing the hybrid B3PW exchange-correlation functional. In particular, the DFT calculations confirm the O2- center spin S = 1/2, its orientation along the a axis. The O2- center is characterized by a short O–O bond length of 1.34 Å and different atomic charges and magnetic moments of the two oxygens. We emphasize the important role of atomic charges and magnetic moments analysis in order to identify the ground state configuration.Eesti Teadusagentuur PUT PRG619; H2020 Euratom ENR-MFE19,633053; 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 CAMART

Evidence for the formation of two types of oxygen interstitials in neutron-irradiated α-Al2O3 single crystals

Authors are indebted to R. Vila for stimulating discussions. Tis work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014–2018 and 2019–2020 under Grant agreement No 633053. The views and opinions expressed herein do not necessarily refect those of the European Commission. In addition, the research leading to these results has received funding from the Latvian grant LZP-2018/1-0147 (EV). Institute of Solid State Physics, University of Latvia as the Center of Excellence is supported through the Framework Program for European universities Union Horizon 2020, H2020-WIDESPREAD-01–2016–2017-TeamingPhase2 under Grant Agreement No. 739508, CAMART2 project.Due to unique optical/mechanical properties and significant resistance to harsh radiation environments, corundum (α-Al2O3) is considered as a promising candidate material for windows and diagnostics in forthcoming fusion reactors. However, its properties are affected by radiation-induced (predominantly, by fast neutrons) structural defects. In this paper, we analyze thermal stability and recombination kinetics of primary Frenkel defects in anion sublattice − the F-type electronic centers and complementary oxygen interstitials in fast-neutron-irradiated corundum single crystals. Combining precisely measured thermal annealing kinetics for four types of primary radiation defects (neutral and charged Frenkel pairs) and the advanced model of chemical reactions, we have demonstrated for the first time a co-existence of the two types of interstitial defects – neutral O atoms and negatively charged O- ions (with attributed optical absorption bands peaked at energies of 6.5 eV and 5.6 eV, respectively). From detailed analysis of interrelated kinetics of four oxygen-related defects, we extracted their diffusion parameters (interstitials serve as mobile recombination partners) required for the future prediction of secondary defect-induced reactions and, eventually, material radiation tolerance.--//-- The article Lushchik, A., Kuzovkov, V.N., Kotomin, E.A. et al. Evidence for the formation of two types of oxygen interstitials in neutron-irradiated α-Al2O3 single crystals. Sci Rep 11, 20909 (2021). https://doi.org/10.1038/s41598-021-00336-0 published under CC BY 4.0 licence.EURATOM 633053, LZP-2018/1-0147; Institute of Solid State Physics, University of Latvia as the Center of Excellence is supported through the Framework Program for European universities Union Horizon 2020, H2020-WIDESPREAD-01–2016–2017-TeamingPhase2 under Grant Agreement No. 739508, CAMART2 project

Non‐marked hypoechogenic nodules: multicenter study on the thyroid malignancy risk stratification and accuracy based on TIRADS systems comparison

Background and Objectives: The aim of the study was to evaluate the predictive value of the ultrasound criterion “non‐marked hypoechogenicity” for malignancy and to determine whether classification of these nodules as TIRADS 3 could improve the overall accuracy of consequently adjusted M‐TIRADS score. Materials and Methods: A total of 767 patients with 795 thyroid nodules were subject to ultrasonography examination and ultrasound‐guided fine needle aspiration biopsy. Nodules were classified by Kwak TIRADS and modified (M‐TIRADS) categories 4A, 4B, and 5 according to number of suspicious US features (marked hypoechogenicity, microlobulated or irregular margins, microcalcifications, taller‐than‐wide shape, metastatic lymph nodes). Non‐marked hypoechoic nodules were classified as TIRADS 3. Results: Thyroid nodules were classified as TIRADS 2, 3, 4A, 4B, and 5 in 14.5, 57.5, 14.2, 8.1, and 5.7%, respectively. Only histopathologic results (125 nodules underwent surgery) and highly specific cytology results (Bethesda II, VI) were accepted as a standard of reference, forming a sub‐cohort of 562/795 nodules (70.7%). Malignancy was found in 7.7%. Overall, M‐TIRADS showed sensitivity/specificity of 93.02/81.31%, and for PPV/NPV, these were 29.2/99.29%, respectively (OR—18.62). Irregular margins showed the highest sensitivity and specificity (75.68/93.74%, respectively). In TIRADS 3 category, 37.2% nodules were isoechoic, 6.6% hyperechoic, and 52.2% hypoechoic (there was no difference of malignancy risk in hypoechoic nodules between M‐TIRADS and Kwak systems—0.9 vs. 0.8, respectively). Accuracy of M‐TIRADS classification in this cohort was 78.26% vs. 48.11% for Kwak. Conclusions: The non‐marked hypoechoic nodule pattern correlated with low risk of malignancy; classification of these nodules as TIRADS 3 significantly improved the predictive value and overall accuracy of the proposed M‐TIRADS scoring with malignancy risk increase in TIRADS 4 categories by 20%; and no significant alteration of malignancy risk in TIRADS 3 could contribute to reducing overdiagnosis, obviating the need for FNA