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Correction for ‘The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries' by Tingzheng Hou et al. , Chem. Sci. , 2021, 12 , 14740–14751, https://doi.org/10.1039/D1SC04265C.
Calculations were carried out to investigate energy- and structure-related properties for the (100) surfaces of beta-SiC. Investigations for both C- and Si-terminated planes include (1 x 1), (2 x 1) and c(2 x 2) surface phases. All calculations were performed employing the empirical Tersoff function developed for SiC systems. This function has been used on several occasions, with varying sets of parameters to calculate properties for systems containing Si and C atoms. Here a comparative study was conducted. Results obtained from different sets of parameters were compared with respect to each other and also with values from the literature. Suitabilities and limitations of each parameter set were delineated.
Direct study of changes in catalyst structure-kinetic properties during redox transitions using a new time-resolved technique The Temporal Analysis of Products (TAP) pulse response methodology1 is a transient technique offering the time scale needed to deconvolve many reaction steps from the complex network typical to industrial catalytic processes. The traditional TAP measurement observes the gas phase dynamic response but, hereto now, has been devoid of any direct measurement of change in the catalyst itself. The development of an operando technique that couples gas phase transient kinetics to dynamic metal centers and surface species is presented. Significance Unification of the TAP methodology with time-resolved spectroscopic measurement can offer unprecedented insight into the complex kinetic phenomena regulated by the solid catalyst.
We have performed a computational study of TATB. The study is composed of two parts, one where we perform static T = 0 K calculations with several different DFT functionals, to investigate structural properties and obtain a cold curve. Even though the functionals used in this study give poor results at ambient pressure, they perform much better at compression, when the dominance of the van der Waals’ forces in the binding is replaced by more normal interactions. In particular AM05 gives good results, mainly because it doesn’t include any “faulty” van der Waals’. Indeed the van der Waals’ corrected functional (PBE+D2) results shows the worst performance on structural properties. For the cold curve the PBE+D2 functional gives the best results compared to experiments (room temperature) but since the structural properties were bad with this functional we cannot for sure say that this is in any way a validation. It is shown that scaling the AM05 results with a common factor reproduces the experimental data. We leave the question on why to a follow up study but speculate that maybe the experiment and our calculations do not represent the same system set-up. From the structural properties we identify a site in the TATB lattice that contains a high concentration of oxygen and hydrogen. The consequences of this finding, if any, are left to a future project. In the second part of the study we perform extensive high-quality DFT-MD (molecular dynamics with DFT forces) calculations to obtain points on the Hugoniot. This part of the study did not get finished within this project and a more extensive summary of this part will be given in a follow up report at a future date. However, we show that obtaining calculated data is essential for equations of state development since the existing experimental Hugoniot data barely deviates from room temperature isotherm data and thus give no information of the high temperature dependency of materials properties. Our conclusion so far in the project is that being able to calculate materials properties is essential for high explosives since experiments are unable to give information in the high temperature part of phase space. While blind use of DFT cannot (yet) give unambiguous answers, we can still explore qualitatively and use such information to guide us in EOS development. However, the main conclusion is that we need better functionals in DFT to easily extract needed properties from calculations.
The effects of oxide content level and variations in thermomechanical processing upon the final structure and properties of HDA 8077 sheet have been systematically examined. It was found that creep strength and formability are substantially influenced by both oxide content and TMP schedule. Variations in creep properties obtained appear to correlate with observed microstructures.
The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Both Inconel740 and Haynes282 show ductile natures based on Poisson’s ratio. Poisson’s ratio shows marginal correlation with the TBOD. Comparison with more conventional high entropy alloys with equal components are discussed.
Alloy strengthening mechanisms - strengthening by fine particle dispersion, and structure and properties control by rapid quenching or splat cooling of liquid metals
Proper installation techniques are described and reliable torque-tension values are presented on joint preload /or clamp load/ properties of structural threaded fasteners.
The metallurgical structure and some of the mechanical properties of two cobalt alloys, cobalt-50% iron and cobalt-25% molybdenum-10% chromium, were determined under various heat treated conditions. The mechanical properties of the bcc disordered Co-50Fe alloy, which was found to be very brittle, indicated an exceedingly low fracture strength, low hardness, and very weak grain boundary strength. Ordering by suitable heat treatment only produced a more brittle material with a lower fracture strength and a slightly higher hardness value. Work hardening was found to produce a finer grain structure and a greater grain boundary strength. Tensile properties were examined. It was found that the Co-25Mo-10Cr alloy was difficult to place in the alpha Co solid solution condition, which limited the ability to use precipitation as a hardening reaction. Over two hundred adhesion cycles from zero contact load, to maximum load, to fracture were conducted between couples for each of the above alloys in an ultrahigh vacuum system which would permit the sample surfaces to be cleaned of all contaminant layers. In the Co-50Fe case, the calculated fracture stress from the adhesion tests showed values in the range of 80 to 150 k.s.i., which is about ten times greater than the values from tension tests.
An overview of nondestructive evaluation (NDE) is presented to indicate the availability and application potentials of techniques for quantitative characterization of the mechanical properties of structural materials. The purpose is to review NDE techniques that go beyond the usual emphasis on flaw detection and characterization. Discussed are current and emerging NDE techniques that can verify and monitor entrinsic properties (e.g., tensile, shear, and yield strengths; fracture toughness, hardness, ductility; elastic moduli) and underlying microstructural and morphological factors. Most of the techniques described are, at present, neither widely applied nor widely accepted in commerce and industry because they are still emerging from the laboratory. The limitations of the techniques may be overcome by advances in applications research and instrumentation technology and perhaps by accommodations for their use in the design of structural parts.
An overview of nondestructive evaluation (NDE) is presented to indicate the availability and application potentials of techniques for quantitative characterization of the mechanical properties of structural materials. The purpose is to review NDE techniques that go beyond the usual emphasis on flow detection and characterization. Discussed are current and emerging NDE techniques that can verify and monitor entrinsic properties (e.g., tensile, shear, and yield strengths; fracture toughness, hardness, ductility; elastic moduli) and underlying microstructural and morphological factors. Most of the techniques described are, at present, neither widely applied nor widely accepted in commerce and industry because they are still emerging from the laboratory. The limitations of the techniques may be overcome by advances in applications research and instrumentation technology and perhaps by accommodations for their use in the design of structural parts.
The wear and transfer of various semicrystalline polymers sliding against smooth steel or glass surfaces were examined. The effects of structures, and properties of polymers on their wear behavior are discussed. It is found that the high wear characteristics of PTFE is due to the easy destruction of the banded structure of PTFE. The size of spherulites and the molecular profile are closely related to the magnitude of wear rates of typical semicrystalline polymers. The effects of these factors on the wear rate on the basis of the destruction or melting of spherulites at the frictional surface are discussed. Although the fatigue theory of wear indicates that some mechanical properties are important to wear behavior, it is shown that the theory does not always explain the experimental result obtained on a smooth surface.
Multi-level method is a powerful technique for constructing bandwidth efficient modulation codes. It allows the construction of modulation codes systematically with arbitrary large minimum squared Euclidean distance from component codes in conjunction with proper bits-to-signal mapping. If the component codes are chosen properly, the resultant modulation code not only has good minimum squared Euclidean distance but is also rich in structural properties such as: linear structure, phase invariant property, and trellis structure. A modulation code with linear structure has invariant distance distribution. Phase invariant property is useful in resolving carrier-phase ambiguity and ensuring rapid carrier-phase resynchronization after temporary loss of synchronization. It the component codes have trellis structure, the resultant multi-level modulation code also has trellis structure. Trellis structure allows decoding of a multi-level modulation code with the soft-decision Viterbi decoding algorithm. Furthermore, the multi-level structure allows decoding of a multi-level modulation code with the multi-stage decoding. This type of decoding reduces the decoding complexity. Multi-stage decoding is not optimum even though the decoding of each component is optimum. Based on the analysis and simulation results, the difference in error performance between the optimum decoding of the overall multi-level modulation code and the suboptimum multi-stage decoding of the code is very little, a fraction of dB loss.
Moiré lattices formed in twisted and lattice-mismatched van der Waals heterostructures have emerged as a platform to engineer the novel electronic and excitonic states at the nanoscale. This Perspective reviews the materials science of moiré heterostructures with a focus on the structural properties of the interface and its structural–property relationships. We first review the studies of the atomic relaxation and domain structures in moiré superlattices and how these structural studies provide critical insights into understanding the behaviors of quantum-confined electrons and excitons. We discuss the general frameworks to manipulate moiré structures and how such control can be harnessed for engineering new phases of matter and simulating various quantum phenomena. Lastly, we discuss routes toward large-scale moiré heterostructures and give an outlook on their applications in quantum electronics and optoelectronics. Special emphasis will be placed on the challenges and opportunities of the reliable fabrication and dynamical manipulation of moiré heterostructures.
While significant research has investigated the processing and properties of high-performance terpolymer fibers, much remains to be understood about the internal nano- and microstructures of these fibers, and how these morphologies relate to fiber properties. Here we use a focused ion beam notch technique and multifrequency atomic force microscope mapping to characterize the internal structure and local mechanical properties within Technora ® fibers. We find a highly fibrillated structure that appears to connect with both the fiber’s molecular chemistry and full-fiber mechanical properties. In addition, through detailed comparisons with Kevlar ® K29 fibers, we find remarkable differences between the internal structures of the two fibers, and posit connections between our measurements and multifunctional performance studies from the literature.
The results of the structural determination, magnetic characterization, and theoretical calculations of a new ruthenium-oxo complex, Li 4 [Ru 2 OCl 10 ]·10H 2 O, are presented. Single crystals were grown using solvent methods and the crystal structure was characterized by single crystal X-ray diffraction. Li 4 [Ru 2 OCl 10 ]·10H 2 O crystallizes into a low-symmetry triclinic structure ($P\bar1$) due to the much smaller Li + cation compared to K + cation in the tetragonal complex K 4 [Ru 2 OCl 10 ]·H 2 O. The X-ray photoelectron spectra confirm only the single valent Ru 4+ in Li 4 [Ru 2 OCl 10 ]·10H 2 O even though two distinct Ru sites exist in the crystal structure. Magnetic measurements reveal the diamagnetic property of Li 4 [Ru 2 OCl 10 ]·10H 2 O with unpaired electrons existing on Ru 4+ . Furthermore, the molecular orbital analysis matches well with the observed UV and magnetic measurements.
The elucidation of structure-to-function relationships for two-dimensional (2D) hybrid perovskites remains a primary challenge for engineering efficient perovskite-based devices. By combining insights from theory and experiment, we describe the introduction of bifunctional ligands that are capable of making strong hydrogen bonds within the organic bilayer. We find that stronger intermolecular interactions draw charge away from the perovskite layers, and we have formulated a simple and intuitive computational descriptor, the charge separation descriptor (CSD), that accurately describes the relationship between the Pb-I-Pb angle, band gap, and in-plane charge transport with the strength of these interactions. A higher CSD value correlates to less distortion of the Pb-I-Pb angle, a reduced band gap, and higher in-plane mobility of the perovskite. These improved material properties result in improved device characteristics of the resulting solar cells.
Structural resins have moduli and strengths which are different in tension and compression. The three-point-bend test is used extensively in their characterization. An investigation is performed to derive all the equations needed for the analysis and test data reduction of the three-point-bend test. The governing equations are derived using well-known linear structural mechanics principles and are represented graphically. The stress concentration effects in the vicinity of the load point are investigated, and failure stress and failure initiation are examined.