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- ItemDie Rolle der ORCID iD in der Wissenschaftskommunikation: Der Beitrag des ORCID-Deutschland-Konsortiums und das ORCID-DE-Projekt(Berlin : de Gruyter Saur, 2019) Dreyer, Britta; Hagemann-Wilholt, Stephanie; Vierkant, Paul; Strecker, Dorothea; Glagla-Dietz, Stephanie; Summann, Friedrich; Pampel, Heinz; Burger, MarleenORCID’s services such as the unambiguous linking of researchers and their research output form the basis of modern scholarly communication. The ORCID Germany Consortium offers a reduced ORCID premium membership fee and supports its members during ORCID integration. Services include a dialogue platform that provides German-language information and additional support services. Another major success factor is an all-encompassing communication strategy: members of the ORCID implementation can resort to established organizational communication channels. Together and with the support of the ORCID DE project they contribute significantly to the successful distribution of ORCID in Germany.
- ItemSaturation of the anomalous Hall effect at high magnetic fields in altermagnetic RuO2(Melville, NY : AIP Publ., 2023) Tschirner, Teresa; Keßler, Philipp; Gonzalez Betancourt, Ruben Dario; Kotte, Tommy; Kriegner, Dominik; Büchner, Bernd; Dufouleur, Joseph; Kamp, Martin; Jovic, Vedran; Smejkal, Libor; Sinova, Jairo; Claessen, Ralph; Jungwirth, Tomas; Moser, Simon; Reichlova, Helena; Veyrat, LouisObservations of the anomalous Hall effect in RuO2 and MnTe have demonstrated unconventional time-reversal symmetry breaking in the electronic structure of a recently identified new class of compensated collinear magnets, dubbed altermagnets. While in MnTe, the unconventional anomalous Hall signal accompanied by a vanishing magnetization is observable at remanence, the anomalous Hall effect in RuO2 is excluded by symmetry for the Néel vector pointing along the zero-field [001] easy-axis. Guided by a symmetry analysis and ab initio calculations, a field-induced reorientation of the Néel vector from the easy-axis toward the [110] hard-axis was used to demonstrate the anomalous Hall signal in this altermagnet. We confirm the existence of an anomalous Hall effect in our RuO2 thin-film samples, whose set of magnetic and magneto-transport characteristics is consistent with the earlier report. By performing our measurements at extreme magnetic fields up to 68 T, we reach saturation of the anomalous Hall signal at a field Hc ≃ 55 T that was inaccessible in earlier studies but is consistent with the expected Néel-vector reorientation field.
- ItemAmorphous-Like Ultralow Thermal Transport in Crystalline Argyrodite Cu7PS6(Weinheim : Wiley-VCH, 2024) Shen, Xingchen; Ouyang, Niuchang; Huang, Yuling; Tung, Yung‐Hsiang; Yang, Chun‐Chuen; Faizan, Muhammad; Perez, Nicolas; He, Ran; Sotnikov, Andrei; Willa, Kristin; Wang, Chen; Chen, Yue; Guilmeau, EmmanuelDue to their amorphous-like ultralow lattice thermal conductivity both below and above the superionic phase transition, crystalline Cu- and Ag-based superionic argyrodites have garnered widespread attention as promising thermoelectric materials. However, despite their intriguing properties, quantifying their lattice thermal conductivities and a comprehensive understanding of the microscopic dynamics that drive these extraordinary properties are still lacking. Here, an integrated experimental and theoretical approach is adopted to reveal the presence of Cu-dominated low-energy optical phonons in the Cu-based argyrodite Cu7PS6. These phonons yield strong acoustic-optical phonon scattering through avoided crossing, enabling ultralow lattice thermal conductivity. The Unified Theory of thermal transport is employed to analyze heat conduction and successfully reproduce the experimental amorphous-like ultralow lattice thermal conductivities, ranging from 0.43 to 0.58 W m−1 K−1, in the temperature range of 100–400 K. The study reveals that the amorphous-like ultralow thermal conductivity of Cu7PS6 stems from a significantly dominant wave-like conduction mechanism. Moreover, the simulations elucidate the wave-like thermal transport mainly results from the contribution of Cu-associated low-energy overlapping optical phonons. This study highlights the crucial role of low-energy and overlapping optical modes in facilitating amorphous-like ultralow thermal transport, providing a thorough understanding of the underlying complex dynamics of argyrodites.
- ItemNd─Nd Bond in Ih and D5h Cage Isomers of Nd2@C80 Stabilized by Electrophilic CF3 Addition(Weinheim : Wiley-VCH, 2023) Yang, Wei; Velkos, Georgios; Rosenkranz, Marco; Schiemenz, Sandra; Liu, Fupin; Popov, Alexey A.Synthesis of molecular compounds with metal–metal bonds between 4f elements is recognized as one of the fascinating milestones in lanthanide metallochemistry. The main focus of such studies is on heavy lanthanides due to the interest in their magnetism, while bonding between light lanthanides remains unexplored. In this work, the Nd─Nd bonding in Nd-dimetallofullerenes as a case study of metal–metal bonding between early lanthanides is demonstrated. Combined experimental and computational study proves that pristine Nd2@C80 has an open shell structure with a single electron occupying the Nd─Nd bonding orbital. Nd2@C80 is stabilized by a one-electron reduction and further by the electrophilic CF3 addition to [Nd2@C80]−. Single-crystal X-ray diffraction reveals the formation of two Nd2@C80(CF3) isomers with D5h-C80 and Ih-C80 carbon cages, both featuring a single-electron Nd─Nd bond with the length of 3.78–3.79 Å. The mutual influence of the exohedral CF3 group and endohedral metal dimer in determining the molecular structure of the adducts is analyzed. Unlike Tb or Dy analogs, which are strong single-molecule magnets with high blocking temperature of magnetization, the slow relaxation of magnetization in Nd2@Ih-C80(CF3) is detectable via out-of-phase magnetic susceptibility only below 3 K and in the presence of magnetic field.
- ItemElucidating Structure Formation in Highly Oriented Triple Cation Perovskite Films(Weinheim : Wiley-VCH, 2023) Telschow, Oscar; Scheffczyk, Niels; Hinderhofer, Alexander; Merten, Lena; Kneschaurek, Ekaterina; Bertram, Florian; Zhou, Qi; Löffler, Markus; Schreiber, Frank; Paulus, Fabian; Vaynzof, YanaMetal halide perovskites are an emerging class of crystalline semiconductors of great interest for application in optoelectronics. Their properties are dictated not only by their composition, but also by their crystalline structure and microstructure. While significant efforts are dedicated to the development of strategies for microstructural control, significantly less is known about the processes that govern the formation of their crystalline structure in thin films, in particular in the context of crystalline orientation. This work investigates the formation of highly oriented triple cation perovskite films fabricated by utilizing a range of alcohols as an antisolvent. Examining the film formation by in situ grazing-incidence wide-angle X-ray scattering reveals the presence of a short-lived highly oriented crystalline intermediate, which is identified as FAI-PbI2-xDMSO. The intermediate phase templates the crystallization of the perovskite layer, resulting in highly oriented perovskite layers. The formation of this dimethylsulfoxide (DMSO) containing intermediate is triggered by the selective removal of N,N-dimethylformamide (DMF) when alcohols are used as an antisolvent, consequently leading to differing degrees of orientation depending on the antisolvent properties. Finally, this work demonstrates that photovoltaic devices fabricated from the highly oriented films, are superior to those with a random polycrystalline structure in terms of both performance and stability.
- ItemEncapsulation of bacteria in bilayer Pluronic thin film hydrogels: A safe format for engineered living materials(Amsterdam : Elsevier, 2023) Bhusari, Shardul; Kim, Juhyun; Polizzi, Karen; Sankaran, Shrikrishnan; del Campo, AránzazuIn engineered living materials (ELMs) non-living matrices encapsulate microorganisms to acquire capabilities like sensing or biosynthesis. The confinement of the organisms to the matrix and the prevention of overgrowth and escape during the lifetime of the material is necessary for the application of ELMs into real devices. In this study, a bilayer thin film hydrogel of Pluronic F127 and Pluronic F127 acrylate polymers supported on a solid substrate is introduced. The inner hydrogel layer contains genetically engineered bacteria and supports their growth, while the outer layer acts as an envelope and does not allow leakage of the living organisms outside of the film for at least 15 days. Due to the flat and transparent nature of the construct, the thin layer is suited for microscopy and spectroscopy-based analyses. The composition and properties of the inner and outer layer are adjusted independently to fulfil viability and confinement requirements. We demonstrate that bacterial growth and light-induced protein production are possible in the inner layer and their extent is influenced by the crosslinking degree of the used hydrogel. Bacteria inside the hydrogel are viable long term, they can act as lactate-sensors and remain active after storage in phosphate buffer at room temperature for at least 3 weeks. The versatility of bilayer bacteria thin-films is attractive for fundamental studies and for the development of application-oriented ELMs.
- ItemMetasurface design for determination of protein concentration in enzymatic reaction mixture(2023) Kuznetsova, Kateryna; Eremenko, Zoya; Pashynska, Vlada; Martynov, Artur; Kulish , Serhii; Voloshyn , YuliiaIn the paper a standard multiwell plate structure was utilized to determine the concentration of human serum albumin in water solutions and enzymatic reaction mixtures. This study marks the first application of the multiwell plate structure as a resonant metasurface unit cell through numerical simulation using the COMSOL Multiphysics software. By adjusting the operating parameters of the proposed multiwell plate (MWP) metasurface, resonance phenomena within the microwave range could be observed. The complex permittivity (CP) values of the tested solutions, obtained experimentally using the microwave dielectrometry method, were employed for the MWP metasurface modelling. The correspondence between the resonance frequency shifts of the MWP metasurface and the changes in CP values of the tested solutions was demonstrated. For the convenience of the protein concentration determination, the concentration calibration graph was proposed. Our approach enables the detection of protein concentration in the reaction mixture after 60 minutes duration of the enzymatic reaction course. The study demonstrated the customization of metasurface dimensions to enable interaction with electromagnetic waves at specific frequencies. The availability of standard multiwell plates in different sizes allows for testing solutions across various frequency ranges.
- ItemThe impact of chemical short-range order on the thermophysical properties of medium- and high-entropy alloys(Amsterdam [u.a.] : Elsevier Science, 2024) Andreoli, Angelo F.; Fantin, Andrea; Kasatikov, Sergey; Bacurau, Vinícius P.; Widom, Michael; Gargarella, Piter; Mazzer, Eric M.; Woodcock, Thomas G.; Nielsch, Kornelius; Coury, Francisco G.The unusual behavior observed in the coefficient of thermal expansion and specific heat capacity of CrFeNi, CoCrNi, and CoCrFeNi medium/high-entropy alloys is commonly referred to as the K-state effect. It is shown to be independent of the Curie temperature, as demonstrated by temperature-dependent magnetic moment measurements. CoCrFeNi alloy is chosen for detailed characterization; potential reasons for the K-state effect such as texture, recrystallization, and second-phase precipitation are ruled out. An examination of the electronic structure indicates the formation of a pseudo-gap in the Density of States, which suggests a specific chemical interaction between Ni and Cr atoms upon alloying. Hybrid Monte Carlo/Molecular Dynamic (MC/MD) simulations indicate the presence of non-negligible chemical short-range order (CSRO). Local lattice distortions are shown to be negligible, although deviations around Cr and Ni elements from those expected in a fully disordered structure are experimentally observed by X-ray absorption spectroscopy. The determined bonding distances are in good agreement with MC/MD calculations. A mechanism is proposed to explain the anomalies and calorimetric experiments and their results are used to validate the mechanism.
- ItemExperimental and numerical characterization of imperfect additively manufactured lattices based on triply periodic minimal surfaces(Amsterdam [u.a.] : Elsevier Science, 2023) Günther, Fabian; Pilz, Stefan; Hirsch, Franz; Wagner, Markus; Kästner, Markus; Gebert, Annett; Zimmermann, MartinaLattices based on triply periodic minimal surfaces (TPMS) are attracting increasing interest in seminal industries such as bone tissue engineering due to their excellent structure-property relationships. However, the potential can only be exploited if their structural integrity is ensured. This requires a fundamental understanding of the impact of imperfections that arise during additive manufacturing. Therefore, in the present study, the structure-property relationships of eight TPMS lattices, including their imperfections, are investigated experimentally and numerically. In particular, the focus is on biomimetic network TPMS lattices of the type Schoen I-WP and Gyroid, which are fabricated by laser powder bed fusion from the biocompatible alloy Ti-42Nb. The experimental studies include computed tomography measurements and compression tests. The results highlight the importance of process-related imperfections on the mechanical performance of TPMS lattices. In the numerical work, firstly the as-built morphology is artificially reconstructed before finite element analyses are performed. Here, the reconstruction procedure previously developed by the same authors is used and validated on a larger experimental matrix before more advanced calculations are conducted. Specifically, the reconstruction reduces the numerical overestimation of stiffness from up to 341% to a maximum of 26% and that of yield strength from 66% to 12%. Given a high simulation accuracy and flexibility, the presented procedure can become a key factor in the future design process of TPMS lattices.
- ItemLaser powder bed fusion of Fe60(CoCrNiMn)40 medium-entropy alloy with excellent strength-ductility balance(Amsterdam [u.a.] : Elsevier Science, 2024) Yang, Shengze; Liu, Yang; Chen, Hongyu; Wang, Yonggang; Kosiba, KonradIn this study, Fe60(CoCrNiMn)40 medium-entropy alloy (MEA) was fabricated by laser powder bed fusion (LPBF) via mixing of pure Fe and FeCoCrNiMn powders, the processability, microstructure and mechanical properties were systematically investigated, and the mechanism of strengthening and toughening were revealed through combination of experiments and molecular dynamics (MD) simulations. Results show that fraction of BCC phase decreased gradually with increasing volume energy density (VED), and thus heterostructue with varying FCC and BCC phases were produced through regulating the VED. The Fe60(CoCrNiMn)40 MEA (with scanning speeds of 700 and 800 mm/s) showed excellent strength-plasticity balance (e.g. 476 MPa, 612 MPa and 63 %) compared to the equiatomic FeCoCrNiMn HEA, which is ascribed to the synergistic strengthening and toughening effects involving the twinning induced plasticity (TWIP) and the reinforcement caused by the BCC phase (act as reinforced particle) embedded in the FCC matrix.