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- ItemThe influence of Sb doping on the local structure and disorder in thermoelectric ZnO:Sb thin films(Lausanne : Elsevier, 2023) Ribeiro, Joana M.; Rodrigues, Frederico J.; Correia, Filipe C.; Pudza, Inga; Kuzmin, Alexei; Kalinko, Aleksandr; Welter, Edmund; Barradas, Nuno P.; Alves, Eduardo; LaGrow, Alec P.; Bondarchuk, Oleksandr; Welle, Alexander; Telfah, Ahmad; Tavares, Carlos J.Thermoelectric transparent ZnO:Sb thin films were deposited by magnetron sputtering, with Sb content varying between 2 and 14 at%. As evidenced by X-ray diffraction analysis, the films crystallize in the ZnO wurtzite structure for lower levels of Sb-doping, developing a degree of amorphization for higher levels of Sb-doping. Temperature-dependent (10–300 K) X-ray absorption spectroscopy studies of the produced thin films were performed at the Zn and Sb K-edges to shed light on the influence of Sb doping on the local atomic structure and disorder in the ZnO:Sb thin films. The analysis of the Zn K-edge EXAFS spectra by the reverse Monte Carlo method allowed to extract detailed and accurate structural information in terms of the radial and bond angle distribution functions. The obtained results suggest that the introduction of antimony to the ZnO matrix promotes static disorder, which leads to partial amorphization with very small crystallites (∼3 nm) for large (12–14 at%) Sb content. Rutherford backscattering spectrometry (RBS) experiments enabled the determination of the in-depth atomic composition profiles of the films. The film composition at the surfaces determined by X-ray photoelectron spectroscopy (XPS) matches that of the bulk determined by RBS, except for higher Sb-doping in ZnO films, where the concentration of oxygen determined by XPS is smaller near the surface, possibly due to the formation of oxygen vacancies that lead to an increase in electrical conductivity. Traces of Sb–Sb metal bonds were found by XPS for the sample with the highest level of Sb-doping. Time-of-flight secondary ion mass spectrometry obtained an Sb/Zn ratio that follows that of the film bulk determined by RBS, although Sb is not always homogeneous, with samples with smaller Sb content (2 and 4 at% of Sb) showing a larger Sb content closer to the film/substrate interface. From the optical transmittance and reflectance curves, it was determined that the films with the lower amount of Sb doping have larger optical band-gaps, in the range of 2.9–3.2 eV, while the partially amorphous films with higher Sb content have smaller band-gaps in the range of 1.6–2.1 eV. Albeit the short-range crystalline order (∼3 nm), the film with 12 at% of Sb has the highest absolute Seebeck coefficient (∼56 μV/K) and a corresponding thermoelectric power factor of ∼0.2 μW·K−2·m−1.
- ItemShort range order and topology of binary Ge-S glasses(Lausanne : Elsevier, 2022) Pethes, I.; Jóvári, P.; Michalik, S.; Wagner, T.; Prokop, V.; Kaban, I.; Száraz, D.; Hannon, A.; Krbal, M.Short range order and topology of GexS100-x glasses over a broad composition range (20 ≤ x ≤ 42 in at%) was investigated by neutron diffraction, X-ray diffraction, and Ge K-edge extended X-ray absorption fine structure (EXAFS) measurements. The experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo simulation method. It was found that both constituents (Ge and S) satisfy the Mott-rule in all investigated glasses: Ge and S atoms have 4 and 2 neighbours, respectively. The structure of these glasses can be described with the chemically ordered network model: Ge-S bonds are preferred; S-S bonds are present only in S-rich glasses. Dedicated simulations showed that Ge-Ge bonds are necessary in Ge-rich glasses. Connections between Ge atoms (such as edge-sharing GeS4/2 tetrahedra) in stoichiometric and S-rich glasses were analysed. The frequency of primitive rings was also calculated.
- ItemSize, concentration, and origin of human exhaled particles and their dependence on human factors with implications on infection transmission(Amsterdam [u.a.] : Elsevier, 2022) Bagheri, Gholamhossein; Schlenczek, Oliver; Turco, Laura; Thiede, Birte; Stieger, Katja; Kosub, Jana M.; Clauberg, Sigrid; Pöhlker, Mira L.; Pöhlker, Christopher; Moláček, Jan; Scheithauer, Simone; Bodenschatz, EberhardUnderstanding infection transmission between individuals, as well as evaluating the efficacy of protective measures, are key issues in pandemics driven by human respiratory particles. The key is a quantitative understanding of the size and concentration of particles exhaled and their variability across the size range for a representative population of all ages, genders, and different activities. Here we present data from 132 healthy volunteers aged 5 to 80 years, measured over the entire particle size range for each individual. Conventional particle spectrometry was combined with in-line holography under well-controlled conditions for common activities such as breathing, speaking, singing, and shouting. We find age to be the most important parameter for the concentration of small exhale particles <5 µm (PM5), which doubles over a 7-year period in adolescents and over a 30-year period in adults. Gender, body mass index, smoking or exercise habits have no discernible effect. We provide evidence that particles with a diameter of <5 µm originate from the lower respiratory tract, 5–15 µm from the larynx/pharynx, and >15 µm from the oral cavity. PM5 concentration can vary by one order of magnitude within a person, while inter-person variability can span two orders of magnitude, largely explained by difference in age. We found no discernible inter-person variability for particles larger than 5 µm. Our results show that cumulative volume of PM5 is 2–8 times higher in adults than in children. In contrast, number and volume concentration of larger particles, which are produced predominantly in the upper respiratory tract, is largely independent of age. Finally, we examined different types of airborne-transmissible respiratory diseases and provided insights into possible modes of infection transmission with and without several types/fits of face masks.
- ItemInfluence of isothermal omega precipitation aging on deformation mechanisms and mechanical properties of a β-type Ti-Nb alloy(Lausanne : Elsevier, 2022) Pilz, S.; Hariharan, A.; Günther, F.; Zimmermann, M.; Gebert, A.In this study, the influence of ωiso precipitates on the active deformation mechanisms and the mechanical properties of the biomedical β-type Ti-40Nb alloy are revealed. Low temperature heat treatments (aging) at 573 K for durations up to 108.0 ks were carried out for a cold-rolled and recrystallized sample state. After an aging time of 3.6 ks the ωiso phase was determined by means of synchrotron XRD and the fraction and the crystallite size of ωiso increased progressively with increasing aging time. Due to the high intrinsic Young's modulus of the ωiso phase, the Young's modulus increased gradually with the aging time from 63 GPa, for the recrystallized reference condition, to values of 70 GPa (3.6 ks), 73 GPa (14.4 ks), 81 GPa (28.8 ks) and 96 GPa (108.0 ks). Depending on the aging time, also a change of the active deformation mechanisms occurred, resulting in significantly altered mechanical properties. For the single β-phase reference microstructure, stress-induced martensite (SIM) formation, {332} <113> twinning and dislocation slip were observed under tensile loading, resulting in a low 0.2% proof stress of around 315 MPa but a high elongation at fracture of 26.2%. With increasing aging time, SIM formation and mechanical twinning are progressively hindered under tensile loading. SIM formation could not be detected for samples aged longer than 3.6 ks. The amount and thickness of deformation twins is clearly reduced with increasing aging time and for samples aged longer than 14.4 ks deformation twinning is completely suppressed. As a result of the changed deformation mechanisms and the increase of the critical stress for slip caused by ωiso, the 0.2% proof stress of the aged samples increased gradually from 410 MPa (3.6 ks) to around 910 MPa (108.0 ks). With regard to application as new bone implant material, a balanced ratio of a low Young's modulus of E = 73 GPa and higher 0.2% proof stress of 640 MPa was achieved after an aging time of 14.4 ks.
- ItemIn situ powder X-ray diffraction during hydrogen reduction of MoO3 to MoO2(Amsterdam [u.a.] : Elsevier Science, 2022) Burgstaller, M.; Lund, H.; O'Sullivan, M.; Huppertz, H.The hydrogen reduction of molybdenum trioxide to molybdenum dioxide is not yet fully understood as evident by continuous scientific interest. Especially the effect of the potassium content on the reduction process has not yet been considered. We prepared several samples of molybdenum trioxide containing varying amounts of potassium by addition of potassium molybdate (K2MoO4). In situ powder X-ray diffraction experiments were then conducted to study the hydrogen reduction of these samples. We especially focused on the influence of the alkali content and on gaining insight into the importance of the intermediary product γ-Mo4O11. During the reduction process, MoO2 is formed from the reduction of MoO3, which then reacts with the starting material to form γ-Mo4O11. With increasing potassium content, the reduction rate is decreased and the fractional content of γ-Mo4O11 built up during the reduction process is increased. As evident from bulk sample reduction, this results in a significant increase in the grain size visualized via scanning electron microscopy. Our investigations once again underline the importance of γ-Mo4O11 on the morphology of the resulting MoO2 powder.
- ItemStructure and Bottom-up Formation Mechanism of Multisheet Silica-Based Nanoparticles Formed in an Epoxy Matrix through an In Situ Process(Washington, DC : ACS Publ., 2021) Branda, Francesco; Bifulco, Aurelio; Jehnichen, Dieter; Parida, Dambarudhar; Pauer, Robin; Passaro, Jessica; Gaan, Sabyasachi; Pospiech, Doris; Durante, MassimoOrganic/inorganic hybrid composite materials with the dispersed phases in sizes down to a few tens of nanometers raised very great interest. In this paper, it is shown that silica/epoxy nanocomposites with a silica content of 6 wt % may be obtained with an “in situ” sol–gel procedure starting from two precursors: tetraethyl orthosilicate (TEOS) and 3-aminopropyl-triethoxysilane (APTES). APTES also played the role of a coupling agent. The use of advanced techniques (bright-field high-resolution transmission electron microscopy, HRTEM, and combined small- and wide-angle X-ray scattering (SAXS/WAXS) performed by means of a multirange device Ganesha 300 XL+) allowed us to evidence a multisheet structure of the nanoparticles instead of the gel one typically obtained through a sol–gel route. A mechanism combining in a new manner well-assessed knowledge regarding sol–gel chemistry, emulsion formation, and Ostwald ripening allowed us to give an explanation for the formation of the observed lamellar nanoparticles.