@article{33657, author = {{Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}}, issn = {{0927-0256}}, journal = {{Computational Materials Science}}, keywords = {{Computational Mathematics, General Physics and Astronomy, Mechanics of Materials, General Materials Science, General Chemistry, General Computer Science}}, publisher = {{Elsevier BV}}, title = {{{An automated approach for developing neural network interatomic potentials with FLAME}}}, doi = {{10.1016/j.commatsci.2021.110567}}, volume = {{197}}, year = {{2021}}, } @article{33656, author = {{Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye}}, issn = {{0008-6223}}, journal = {{Carbon}}, keywords = {{General Chemistry, General Materials Science}}, pages = {{370--378}}, publisher = {{Elsevier BV}}, title = {{{A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states}}}, doi = {{10.1016/j.carbon.2021.05.026}}, volume = {{181}}, year = {{2021}}, } @article{33659, abstract = {{Abstract We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.}}, author = {{Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}}, issn = {{2515-7639}}, journal = {{Journal of Physics: Materials}}, keywords = {{Condensed Matter Physics, General Materials Science, Atomic and Molecular Physics, and Optics}}, number = {{1}}, publisher = {{IOP Publishing}}, title = {{{On topological materials as photocatalysts for water splitting by visible light}}}, doi = {{10.1088/2515-7639/ac363d}}, volume = {{5}}, year = {{2021}}, } @article{33895, abstract = {{Heat-assisted forming processes are becoming increasingly important in the manufacturing of sheet metal parts for body-in-white applications. However, the non-isothermal nature of these processes leads to challenges in evaluating the forming limits, since established methods such as Forming Limit Curves (FLCs) only allow the assessment of critical forming strains for steady temperatures. For this reason, a temperature-dependent extension of the well-established GISSMO (Generalized Incremental Stress State Dependent Damage Model) fracture indicator framework is developed by the authors to predict forming failures under non-isothermal conditions. In this paper, a general approach to combine several isothermal FLCs within the temperature-extended GISSMO model into a temperature-dependent forming limit surface is investigated. The general capabilities of the model are tested in a coupled thermo-mechanical FEA using the example of warm forming of an AA5182-O sheet metal cross-die cup. The obtained results are then compared with state of the art of evaluation methods. By taking the strain and temperature path into account, GISSMO predicts greater drawing depths by up to 20% than established methods. In this way the forming and so the lightweight potential of sheet metal parts can by fully exploited. Moreover, the risk and locus of failure can be evaluated directly on the part geometry by a contour plot. An additional advantage of the GISSMO model is the applicability for low triaxialities as well as the possibility to predict the materials behavior beyond necking up to ductile fracture.}}, author = {{Camberg, Alan Adam and Erhart, Tobias and Tröster, Thomas}}, issn = {{1996-1944}}, journal = {{Materials}}, keywords = {{General Materials Science}}, number = {{17}}, publisher = {{MDPI AG}}, title = {{{A Generalized Stress State and Temperature Dependent Damage Indicator Framework for Ductile Failure Prediction in Heat-Assisted Forming Operations}}}, doi = {{10.3390/ma14175106}}, volume = {{14}}, year = {{2021}}, } @article{34087, author = {{Knust, Steffen and Ruhm, Lukas and Kuhlmann, Andreas and Meinderink, Dennis and Bürger, Julius and Lindner, Jörg and de los Arcos de Pedro, Maria Teresa and Grundmeier, Guido}}, issn = {{0377-0486}}, journal = {{Journal of Raman Spectroscopy}}, keywords = {{Spectroscopy, General Materials Science}}, number = {{7}}, pages = {{1237--1245}}, publisher = {{Wiley}}, title = {{{In situ backside Raman spectroscopy of zinc oxide nanorods in an atmospheric‐pressure dielectric barrier discharge plasma}}}, doi = {{10.1002/jrs.6123}}, volume = {{52}}, year = {{2021}}, } @article{47963, abstract = {{Nonlinear and quantum optical devices based on periodically-poled thin film lithium niobate (PP-TFLN) have gained considerable interest lately, due to their significantly improved performance as compared to their bulk counterparts. Nevertheless, performance parameters such as conversion efficiency, minimum pump power, and spectral bandwidth strongly depend on the quality of the domain structure in these PP-TFLN samples, e.g., their homogeneity and duty cycle, as well as on the overlap and penetration depth of domains with the waveguide mode. Hence, in order to propose improved fabrication protocols, a profound quality control of domain structures is needed that allows quantifying and thoroughly analyzing these parameters. In this paper, we propose to combine a set of nanometer-to-micrometer-scale imaging techniques, i.e., piezoresponse force microscopy (PFM), second-harmonic generation (SHG), and Raman spectroscopy (RS), to access the relevant and crucial sample properties through cross-correlating these methods. Based on our findings, we designate SHG to be the best-suited standard imaging technique for this purpose, in particular when investigating the domain poling process in x-cut TFLNs. While PFM is excellently recommended for near-surface high-resolution imaging, RS provides thorough insights into stress and/or defect distributions, as associated with these domain structures. In this context, our work here indicates unexpectedly large signs for internal fields occurring in x-cut PP-TFLNs that are substantially larger as compared to previous observations in bulk LN.}}, author = {{Reitzig, Sven and Rüsing, Michael and Zhao, Jie and Kirbus, Benjamin and Mookherjea, Shayan and Eng, Lukas M.}}, issn = {{2073-4352}}, journal = {{Crystals}}, keywords = {{Inorganic Chemistry, Condensed Matter Physics, General Materials Science, General Chemical Engineering}}, number = {{3}}, publisher = {{MDPI AG}}, title = {{{“Seeing Is Believing”—In-Depth Analysis by Co-Imaging of Periodically-Poled X-Cut Lithium Niobate Thin Films}}}, doi = {{10.3390/cryst11030288}}, volume = {{11}}, year = {{2021}}, } @article{47964, abstract = {{In the last two decades, variably doped strontium barium niobate (SBN) has attracted a lot of scientific interest mainly due to its specific non-linear optical response. Comparably, the parental compound, i.e., undoped SBN, appears to be less studied so far. Here, two different cuts of single-crystalline nominally pure strontium barium niobate in the composition Sr0.61Ba0.39Nb2O6 (SBN61) are comprehensively studied and analyzed with regard to their photoconductive responses. We present conductance measurements under systematically varied illumination conditions along either the polar z-axis or perpendicular to it (x-cut). Apart from a pronounced photoconductance (PC) already under daylight and a large effect upon super-bandgap illumination in general, we observe (i) distinct spectral features when sweeping the excitation wavelength over the sub-bandgap region as then discussed in the context of deep and shallow trap states, (ii) extremely slow long-term relaxation for both light-on and light-off transients in the range of hours and days, (iii) a critical dependence of the photoresponse on the pre-illumination history of the sample, and (iv) a current–voltage hysteresis depending on both the illumination and the electrical-measurement conditions in a complex manner.}}, author = {{Beyreuther, Elke and Ratzenberger, Julius and Roeper, Matthias and Kirbus, Benjamin and Rüsing, Michael and Ivleva, Liudmila I. and Eng, Lukas M.}}, issn = {{2073-4352}}, journal = {{Crystals}}, keywords = {{Inorganic Chemistry, Condensed Matter Physics, General Materials Science, General Chemical Engineering}}, number = {{7}}, publisher = {{MDPI AG}}, title = {{{Photoconduction of Polar and Nonpolar Cuts of Undoped Sr0.61Ba0.39Nb2O6 Single Crystals}}}, doi = {{10.3390/cryst11070780}}, volume = {{11}}, year = {{2021}}, } @article{53268, author = {{Soleymani, Mohammad and Santamaria, Ignacio and Schreier, Peter J.}}, issn = {{2169-3536}}, journal = {{IEEE Access}}, keywords = {{General Engineering, General Materials Science, General Computer Science}}, pages = {{96948--96963}}, publisher = {{Institute of Electrical and Electronics Engineers (IEEE)}}, title = {{{Distributed Algorithms for Spectral and Energy-Efficiency Maximization of K-User Interference Channels}}}, doi = {{10.1109/access.2021.3094976}}, volume = {{9}}, year = {{2021}}, } @article{40573, author = {{Wang, Huize and Delacroix, Simon and Osswald, Oliver and Anderson, Mackenzie and Heil, Tobias and Lepre, Enrico and Lopez Salas, Nieves and Kaner, Richard B. and Smarsly, Bernd and Strauss, Volker}}, issn = {{0008-6223}}, journal = {{Carbon}}, keywords = {{General Chemistry, General Materials Science}}, pages = {{500--510}}, publisher = {{Elsevier BV}}, title = {{{Laser-carbonization: Peering into the formation of micro-thermally produced (N-doped)carbons}}}, doi = {{10.1016/j.carbon.2021.01.145}}, volume = {{176}}, year = {{2021}}, } @article{40572, author = {{Ilic, Ivan K. and Lepre, Enrico and Lopez Salas, Nieves}}, issn = {{1944-8244}}, journal = {{ACS Applied Materials & Interfaces}}, keywords = {{General Materials Science}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Caffeine-Derived Noble Carbons as Ball Milling-Resistant Cathode Materials for Lithium-Ion Capacitors}}}, doi = {{10.1021/acsami.1c06013}}, year = {{2021}}, } @article{40568, abstract = {{The search for metal-free and visible light-responsive materials for photocatalytic applications has attracted the interest of not only academics but also the industry in the last decades. Since graphitic carbon nitride (g-C3N4) was first reported as a metal-free photocatalyst, this has been widely investigated in different light-driven reactions. However, the high recombination rate, low electrical conductivity, and lack of photoresponse in most of the visible range have elicited the search for alternatives. In this regard, a broad family of carbon nitride (CxNy) materials was anticipated several decades ago. However, the attention of the researchers in these materials has just been awakened in the last years due to the recent success in the syntheses of some of these materials (i.e., C3N3, C2N, C3N, and C3N5, among others), together with theoretical simulations pointing at the excellent physico-chemical properties (i.e., crystalline structure and chemical morphology, electronic configuration and semiconducting nature, or high refractive index and hardness, among others) and optoelectronic applications of these materials. The performance of CxNy, beyond C3N4, has been barely evaluated in real applications, including energy conversion, storage, and adsorption technologies, and further work must be carried out, especially experimentally, in order to confirm the high expectations raised by simulations and theoretical calculations. Herein, we have summarized the scarce literature related to recent results reporting the synthetic routes, structures, and performance of these materials as photocatalysts. Moreover, the challenges and perspectives at the forefront of this field using CxNy materials are disclosed. We aim to stimulate the research of this new generation of CxNy-based photocatalysts, beyond C3N4, with improved photocatalytic efficiencies by harnessing the striking structural, electronic, and optical properties of this new family of materials.}}, author = {{Lopez Salas, Nieves and Albero, Josep}}, issn = {{2296-8016}}, journal = {{Frontiers in Materials}}, keywords = {{Materials Science (miscellaneous)}}, publisher = {{Frontiers Media SA}}, title = {{{CxNy: New Carbon Nitride Organic Photocatalysts}}}, doi = {{10.3389/fmats.2021.772200}}, volume = {{8}}, year = {{2021}}, } @article{40570, abstract = {{Copper- and nitrogen-doped carbonaceous materials, obtained by a simple synthetic procedure are highly efficient and fast catalysts for the oxygen reduction reaction. It is shown, that Cu(i) containing materials perform with faster reaction kinetics.}}, author = {{Kossmann, Janina and Ortíz Sánchez-Manjavacas, María Luz and Zschiesche, Hannes and Tarakina, Nadezda V. and Antonietti, Markus and Albero, Josep and Lopez Salas, Nieves}}, issn = {{2050-7488}}, journal = {{Journal of Materials Chemistry A}}, keywords = {{General Materials Science, Renewable Energy, Sustainability and the Environment, General Chemistry}}, number = {{11}}, pages = {{6107--6114}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{CuII/CuI decorated N-doped carbonaceous electrocatalysts for the oxygen reduction reaction}}}, doi = {{10.1039/d1ta09459a}}, volume = {{10}}, year = {{2021}}, } @article{40569, author = {{Kossmann, Janina and Rothe, Regina and Heil, Tobias and Antonietti, Markus and Lopez Salas, Nieves}}, issn = {{0021-9797}}, journal = {{Journal of Colloid and Interface Science}}, keywords = {{Colloid and Surface Chemistry, Surfaces, Coatings and Films, Biomaterials, Electronic, Optical and Magnetic Materials}}, pages = {{880--888}}, publisher = {{Elsevier BV}}, title = {{{Ultrahigh water sorption on highly nitrogen doped carbonaceous materials derived from uric acid}}}, doi = {{10.1016/j.jcis.2021.06.012}}, volume = {{602}}, year = {{2021}}, } @article{41002, abstract = {{Homogeneous catalysts immobilized on metal oxides often have different catalytic properties than in homogeneous solution. This can be either activating or deactivating and is often attributed to interactions of catalyst species with the metal oxide surface. However, few studies have ever demonstrated the effect that close associations of active sites with surfaces have on the catalytic activity. In this paper, we immobilize H2Ru(PPh3)2(Ph2P)2N–C3H6–Si(OEt)3 (3) on SiO2, Al2O3, and ZnO and interrogate the relationship to the surface using IR, MAS NMR, 1H–31P HETCOR, and XAS spectroscopies. We found that while there are close contacts between the P atoms of the complex and all three metal oxide surfaces, the Ru–H bond only reacts with oxygen bridges on SiO2 and Al2O3, forming new Ru–O bonds. In contrast, complex 3 stays intact on ZnO. Comparison of the catalytic activities of our immobilized species for CO2 hydrogenation to ethyl formate showed that Lewis acidic metal oxides activate, rather than deactivate, complex 3 in the order Al2O3 > ZnO > SiO2. The Lewis acidic sites on the metal oxide surfaces most likely increase the productivity by increasing the rate of esterification of formate intermediates.}}, author = {{Nguyen, Hoang-Huy and Li, Zheng and Enenkel, Toni and Hildebrand, Joachim and Bauer, Matthias and Dyballa, Michael and Estes, Deven P.}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}}, number = {{27}}, pages = {{14627--14635}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation}}}, doi = {{10.1021/acs.jpcc.1c02074}}, volume = {{125}}, year = {{2021}}, } @article{41003, abstract = {{Combining strong σ-donating N-heterocyclic carbene ligands and π-accepting pyridine ligands with a high octahedricity in rigid iron(II) complexes increases the 3MLCT lifetime from 0.15 ps in the prototypical [Fe(tpy)2]2+ complex to 9.2 ps in [Fe(dpmi)2]2+12+. The tripodal CNN ligand dpmi (di(pyridine-2-yl)(3-methylimidazol-2-yl)methane) forms six-membered chelate rings with the iron(II) centre leading to close to 90° bite angles and enhanced iron-ligand orbital overlap}}, author = {{Reuter, Thomas and Kruse, Ayla and Schoch, Roland and Lochbrunner, Stefan and Bauer, Matthias and Heinze, Katja}}, issn = {{1359-7345}}, journal = {{Chemical Communications}}, keywords = {{Materials Chemistry, Metals and Alloys, Surfaces, Coatings and Films, General Chemistry, Ceramics and Composites, Electronic, Optical and Magnetic Materials, Catalysis}}, number = {{61}}, pages = {{7541--7544}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Higher MLCT lifetime of carbene iron(ii) complexes by chelate ring expansion}}}, doi = {{10.1039/d1cc02173g}}, volume = {{57}}, year = {{2021}}, } @article{41013, abstract = {{Within this article, it is shown that an electrochemical defluorination and additional fluorination of Ruddlesden–Popper-type La2NiO3F2 is possible within all-solid-state fluoride-ion batteries. Structural changes within the reduced and oxidized phases have been examined by X-ray diffraction studies at different states of charging and discharging. The synthesis of the oxidized phase La2NiO3F2+x proved to be successful by structural analysis using both X-ray powder diffraction and automated electron diffraction tomography techniques. The structural reversibility on re-fluorinating and re-defluorinating is also demonstrated. Moreover, the influence of different sequences of consecutive reduction and oxidation steps on the formed phases has been investigated. The observed structural changes have been compared to changes in phases obtained via other topochemical modification approaches such as hydride-based reduction and oxidative fluorination using F2 gas, highlighting the potential of such electrochemical reactions as alternative synthesis routes. Furthermore, the electrochemical routes represent safe and controllable synthesis approaches for novel phases, which cannot be synthesized via other topochemical methods. Additionally, side reactions, occurring alongside the desired electrochemical reactions, have been addressed and the cycling performance has been studied.}}, author = {{Wissel, Kerstin and Schoch, Roland and Vogel, Tobias and Donzelli, Manuel and Matveeva, Galina and Kolb, Ute and Bauer, Matthias and Slater, Peter R. and Clemens, Oliver}}, issn = {{0897-4756}}, journal = {{Chemistry of Materials}}, keywords = {{Materials Chemistry, General Chemical Engineering, General Chemistry}}, number = {{2}}, pages = {{499--512}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Electrochemical Reduction and Oxidation of Ruddlesden–Popper-Type La2NiO3F2 within Fluoride-Ion Batteries}}}, doi = {{10.1021/acs.chemmater.0c01762}}, volume = {{33}}, year = {{2021}}, } @article{41818, author = {{Hense, Dominik and Büngeler, Anne and Kollmann, Fabian and Hanke, Marcel and Orive, Alejandro and Keller, Adrian and Grundmeier, Guido and Huber, Klaus and Strube, Oliver I.}}, issn = {{1525-7797}}, journal = {{Biomacromolecules}}, keywords = {{Materials Chemistry, Polymers and Plastics, Biomaterials, Bioengineering}}, number = {{10}}, pages = {{4084--4094}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Self-Assembled Fibrinogen Hydro- and Aerogels with Fibrin-like 3D Structures}}}, doi = {{10.1021/acs.biomac.1c00489}}, volume = {{22}}, year = {{2021}}, } @article{41816, author = {{Wagner, Maximilian and Krieger, Anja and Minameyer, Martin and Hämisch, Benjamin and Huber, Klaus and Drewello, Thomas and Gröhn, Franziska}}, issn = {{0024-9297}}, journal = {{Macromolecules}}, keywords = {{Materials Chemistry, Inorganic Chemistry, Polymers and Plastics, Organic Chemistry}}, number = {{6}}, pages = {{2899--2911}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Multiresponsive Polymer Nanoparticles Based on Disulfide Bonds}}}, doi = {{10.1021/acs.macromol.1c00299}}, volume = {{54}}, year = {{2021}}, } @article{34227, abstract = {{In order to reduce the fuel consumption and consequently the greenhouse emissions, the automotive industry is implementing lightweight constructions in the body in white production. As a result, the use of aluminum alloys is continuously increasing. Due to poor weldability of aluminum in combination with other materials, mechanical joining technologies like clinching are increasingly used. In order to predict relevant characteristics of clinched joints and to ensure the reliability of the process, it is simulated numerically during product development processes. In this regard the predictive accuracy of the simulated process highly depends on the implemented friction model. In particular, the frictional behavior between the sheet metals affects the geometrical formation of the clinched joint significantly. This paper presents a testing method, which enables to determine the frictional coefficients between sheet metal materials for the simulation of clinching processes. For this purpose, the correlation of interface pressure and the relative velocity between aluminum sheets in clinching processes is investigated using numerical simulation. Furthermore, the developed testing method focuses on the specimen geometry as well as the reproduction of the occurring friction conditions between two sheet metal materials in clinching processes. Based on a methodical approach the test setup is explained and the functionality of the method is proven by experimental tests using sheet metal material EN AW6014.}}, author = {{Rossel, Moritz Sebastian and Böhnke, Max and Bielak, Christian Roman and Bobbert, Mathias and Meschut, Gerson}}, issn = {{1662-9795}}, journal = {{Key Engineering Materials}}, keywords = {{Mechanical Engineering, Mechanics of Materials, General Materials Science}}, pages = {{81--88}}, publisher = {{Trans Tech Publications, Ltd.}}, title = {{{Development of a Method for the Identification of Friction Coefficients in Sheet Metal Materials for the Numerical Simulation of Clinching Processes}}}, doi = {{10.4028/www.scientific.net/kem.883.81}}, volume = {{883}}, year = {{2021}}, } @article{29748, author = {{Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}}, number = {{36}}, pages = {{20087--20093}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}}}, doi = {{10.1021/acs.jpcc.1c06320}}, volume = {{125}}, year = {{2021}}, }