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- ItemCurrent Advances in TiO2-Based Nanostructure Electrodes for High Performance Lithium Ion Batteries(Basel : MDPI, 2018-2-6) Madian, Mahmoud; Eychmüller, Alexander; Giebeler, LarsThe lithium ion battery (LIB) has proven to be a very reliably used system to store electrical energy, for either mobile or stationary applications. Among others, TiO2-based anodes are the most attractive candidates for building safe and durable lithium ion batteries with high energy density. A variety of TiO2 nanostructures has been thoroughly investigated as anodes in LIBs, e.g., nanoparticles, nanorods, nanoneedles, nanowires, and nanotubes discussed either in their pure form or in composites. In this review, we present the recent developments and breakthroughs demonstrated to synthesize safe, high power, and low cost nanostructured titania-based anodes. The reader is provided with an in-depth review of well-oriented TiO2-based nanotubes fabricated by anodic oxidation. Other strategies for modification of TiO2-based anodes with other elements or materials are also highlighted in this report.
- ItemPolaron-Mediated Luminescence in Lithium Niobate and Lithium Tantalate and Its Domain Contrast(Basel : MDPI, 2018-5-15) Reichenbach, Philipp; Kämpfe, Thomas; Haußmann, Alexander; Thiessen, Andreas; Woike, Theo; Steudtner, Robin; Kocsor, Laura; Szaller, Zsuzsanna; Kovács, László; Eng, Lukas M.In this review article, we discuss photoluminescence phenomena mediated by polarons in lithium niobate (LNO). At first we present the fundamentals on polaron states in LNO and their energy levels, i.e., on free and bound electron polarons, on hole polarons as well as on bipolarons. We discuss the absorption measurements on reduced as well as on doped LNO that made the characterization of the formed polaron states possible by their absorption bands. Next, we proceed by reporting on the two polaron-mediated photoluminescence bands that have been observed in LNO: (1) A near-infrared luminescence band in the range of 1.5 eV shows a mono-exponential decay and a strong dependence on iron doping. This luminescence is emitted by bound polarons returning from an excited state to the ground state. (2) A luminescence band at visible wavelengths with a maximum at 2.6 eV shows a stretched-exponential decay and is strongly enhanced by optical damage resistant doping around the doping threshold. This luminescence stems from the recombination of free electron and hole polarons. The next major topic of this review are domain contrasts of the visible photoluminescence that have been observed after electrical poling of the substrate, as singly inverted domains show a slightly reduced and faster decaying luminescence. Subsequent annealing results in an exponential decrease of that domain contrast. We show that this contrast decay is strongly related to the mobility of lithium ions, thus confirming the role of polar defect complexes, including lithium vacancies, for these domain contrasts. Finally we discuss the extension of our investigations to lithium tantalate (LTO) samples. While the results on the domain contrast and its decay are similar to LNO, there are remarkable differences in their luminescence spectra.
- ItemThe Influence of the Composition of Ru100−xAlx (x = 50, 55, 60, 67) Thin Films on Their Thermal Stability(Basel : MDPI, 2017-3-10) Seifert, Marietta; Rane, Gayatri K.; Oswald, Steffen; Menzel, Siegfried B.; Gemming, ThomasRuAl thin films possess a high potential as a high temperature stable metallization for surface acoustic wave devices. During the annealing process of the Ru-Al films, Al2O3 is formed at the surface of the films even under high vacuum conditions, so that the composition of a deposited Ru50Al50 film is shifted to a Ru-rich alloy. To compensate for this effect, the Al content is systematically increased during the deposition of the Ru-Al films. Three Al-rich alloys—Ru45Al55, Ru40Al60 and Ru33Al67—were analyzed concerning their behavior after high temperature treatment under high vacuum and air conditions in comparison to the initial Ru50Al50 sample. Although the films’ cross sections show a more homogeneous structure in the case of the Al-rich films, the RuAl phase formation is reduced with increasing Al content.
- ItemMechanical Properties of ZTO, ITO, and a-Si:H Multilayer Films for Flexible Thin Film Solar Cells(Basel : MDPI, 2017-3-1) Hengst, Claudia; Menzel, Siegfried B.; Rane, Gayatri K.; Smirnov, Vladimir; Wilken, Karen; Leszczynska, Barbara; Fischer, Dustin; Prager, NicoleThe behavior of bi- and trilayer coating systems for flexible a-Si:H based solar cells consisting of a barrier, an electrode, and an absorption layer is studied under mechanical load. First, the film morphology, stress, Young’s modulus, and crack onset strain (COS) were analyzed for single film coatings of various thickness on polyethylene terephthalate (PET) substrates. In order to demonstrate the role of the microstructure of a single film on the mechanical behavior of the whole multilayer coating, two sets of InSnOx (indium tin oxide, ITO) conductive coatings were prepared. Whereas a characteristic grain–subgrain structure was observed in ITO-1 films, grain growth was suppressed in ITO-2 films. ITO-1 bilayer coatings showed two-step failure under tensile load with cracks propagating along the ITO-1/a-Si:H-interface, whereas channeling cracks in comparable bi- and trilayers based on amorphous ITO-2 run through all constituent layers. A two-step failure is preferable from an application point of view, as it may lead to only a degradation of the performance instead of the ultimate failure of the device. Hence, the results demonstrate the importance of a fine-tuning of film microstructure not only for excellent electrical properties, but also for a high mechanical performance of flexible devices (e.g., a-Si:H based solar cells) during fabrication in a roll-to-roll process or under service.
- ItemRevealing Grain Boundary Sliding from Textures of a Deformed Nanocrystalline Pd–Au Alloy(Basel : MDPI, 2018-1-25) Toth, Laszlo S.; Skrotzki, Werner; Zhao, Yajun; Pukenas, Aurimas; Braun, Christian; Birringer, RainerEmploying a recent modeling scheme for grain boundary sliding [Zhao et al. Adv. Eng. Mater. 2017, doi:10.1002/adem.201700212], crystallographic textures were simulated for nanocrystalline fcc metals deformed in shear compression. It is shown that, as grain boundary sliding increases, the texture strength decreases while the signature of the texture type remains the same. Grain boundary sliding affects the texture components differently with respect to intensity and angular position. A comparison of a simulation and an experiment on a Pd–10 atom % Au alloy with a 15 nm grain size reveals that, at room temperature, the predominant deformation mode is grain boundary sliding contributing to strain by about 60%.
- ItemEfficient calculation methods for the diffusion coefficient of interstitial solutes in dilute alloys(Basel : MDPI, 2019) Wang, Xiaoshuang; Faßbender, Jürgen; Posselt, MatthiasIn the example of oxygen diffusion in dilute ferritic iron alloys it is shown that the calculation of the diffusion coefficient can be separated into a contribution related to the migration in the interaction region between oxygen and the substitutional solute and a part related to diffusion in pure body centered cubic (bcc) Fe. The corresponding diffusion times are determined by analytical expressions using Density-Functional-Theory (DFT) data for the respective binding energies. The diffusion coefficient in the interaction region must be determined by atomistic kinetic Monte Carlo (AKMC) simulations with DFT values for the migration barriers as input data. In contrast to previous calculations, AKMC simulation must only be performed for one concentration of the substitutional solute, and the obtained results can be employed to obtain data for other concentrations in a very efficient manner. This leads to a tremendous decrease of computational efforts. Under certain conditions it is even possible to use analytical expressions where merely DFT data for the binding energies are needed. The limits of applicability of the presented calculation procedures are discussed in detail. The methods presented in this work can be generalized to interstitial diffusion in other host materials with small concentrations of substitutional solutes.
- ItemIn Situ Room Temperature Electron-Beam Driven Graphene Growth from Hydrocarbon Contamination in a Transmission Electron Microscope(Basel : MDPI, 2018-5-26) Rummeli, Mark H.; Pan, Yumo; Zhao, Liang; Gao, Jing; Ta, Huy Q.; Martinez, Ignacio G.; Mendes, Rafael G.; Gemming, Thomas; Fu, Lei; Bachmatiuk, Alicja; Liu, ZhongfanThe excitement of graphene (as well as 2D materials in general) has generated numerous procedures for the fabrication of graphene. Here we present a mini-review on a rather less known, but attractive, in situ means to fabricate graphene inside a transmission electron microscope (TEM). This is achieved in a conventional TEM (viz. no sophisticated specimen holders or microscopes are required) and takes advantage of inherent hydrocarbon contamination as a carbon source. Both catalyst free and single atom catalyst approaches are reviewed. An advantage of this technique is that not only can the growth process be imaged in situ, but this can also be achieved with atomic resolution. Moreover, in the future, one can anticipate such approaches enabling the growth of nano-materials with atomic precision.
- ItemThe Aerosol Deposition Method: A Modified Aerosol Generation Unit to Improve Coating Quality(Basel : MDPI, 2018-9-1) Hanft, Dominik; Glosse, Philipp; Denneler, Stefan; Berthold, Thomas; Oomen, Marijn; Kauffmann-Weiss, Sandra; Weis, Frederik; Häßler, Wolfgang; Holzapfel, Bernhard; Moos, RalfOwing to its ability to produce dense thick-films at room temperature directly from a ceramic powder, the Aerosol Deposition Method (AD) possesses a unique feature in ceramics processing. For this technology, the aerosol generation of particles is a decisive part of reliable process control. However, there has only been a small amount of work published addressing this topic. In this work, we compare the aerosolization and deposition behavior of a fluidized bed generator with an aerosol generator with the rotary brush principle. While film properties very much depend on deposition time for the fluidized bed generator, films produced with the brush generator show a constant film profile, and their film thickness correlates with the controllable aerosol concentration and the duration of deposition. This type of aerosol generation may improve the setup towards a more reliable AD process.
- ItemMicrostructure and Deformation Response of TRIP-Steel Syntactic Foams to Quasi-Static and Dynamic Compressive Loads(Basel : MDPI, 2018-4-24) Ehinger, David; Weise, Jörg; Baumeister, Joachim; Funk, Alexander; Waske, Anja; Krüger, Lutz; Martin, UlrichThe implementation of hollow S60HS glass microspheres and Fillite 106 cenospheres in a martensitically transformable AISI 304L stainless steel matrix was realized by means of metal injection molding of feedstock with varying fractions of the filler material. The so-called TRIP-steel syntactic foams were studied with respect to their behavior under quasi-static compression and dynamic impact loading. The interplay between matrix material behavior and foam structure was discussed in relation to the findings of micro-structural investigations, electron back scatter diffraction EBSD phase analyses and magnetic measurements. During processing, the cenospheres remained relatively stable retaining their shape while the glass microspheres underwent disintegration associated with the formation of pre-cracked irregular inclusions. Consequently, the AISI 304L/Fillite 106 syntactic foams exhibited a higher compression stress level and energy absorption capability as compared to the S60HS-containing variants. The α′ -martensite kinetic of the steel matrix was significantly influenced by material composition, strain rate and arising deformation temperature. The highest ferromagnetic α′-martensite phase fraction was detected for the AISI 304L/S60HS batches and the lowest for the TRIP-steel bulk material. Quasi-adiabatic sample heating, a gradual decrease in strain rate and an enhanced degree of damage controlled the mechanical deformation response of the studied syntactic foams under dynamic impact loading.
- ItemThe Effects of Excess Co on the Phase Composition and Thermoelectric Properties of Half-Heusler NbCoSb(Basel : MDPI, 2018-5-11) Huang, Lihong; Wang, Junchen; Chen, Xi; He, Ran; Shuai, Jing; Zhang, Jianjun; Zhang, Qinyong; Ren, ZhifengNbCoSb with nominal 19 valence electrons, and is supposed to be metallic, has recently been reported to also exhibit the thermoelectric properties of a heavily doped n-type semiconductor. In this study, we prepared Co-rich NbCo1+xSb samples (x = 0, 0.2, 0.3, 0.4, 0.5), and their phase compositions, microstructures and thermoelectric properties were investigated. The Seebeck coefficient increased a great deal with increasing x, due to decreasing carrier concentration, and the total thermal conductivity reduced mainly because of declining κe. Finally, a peak thermoelectric figure of merit, ZT, was about 0.46 for NbCo1.3Sb at 973 K. This enhancement was mainly attributed to the reduction of electric thermal conductivity and the increase of Seebeck coefficient. The excess Co had effects on the carrier concentration, deformation potential Edef and DOS effective mass m*. Adding an excessive amount of Co leads to a very high Edef, which was detrimental for transport characteristics.