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Hot deformation behavior of a new tailored cobalt-based superalloy for turbine discs was investigated in the temperature range of 1050–1200 °C and the strain rate range of 0.01–10 s−1. The results show that the flow stress is closely related to the deformation temperature and strain rate, and the flow stress curve of the new tailored alloy belongs to a typical dynamic recrystallization (DRX) type. Microstructure observation reveals that the dominant nucleation mechanism of DRX for the new tailored alloy belongs to discontinuous DRX, while continuous DRX only acts as an assistant nucleation mechanism. The optimum processing parameters of hot working are obtained in the temperature range of 1155–1200 °C and the strain rate range of 0.01–0.1 s−1. The activation energy for the new tailored alloy is determined to be 833.0 kJ/mol, and the relationship between grain size and processing parameters is established by appropriate constitutive equations.
The crystal structure of pantoprazole sodium sesquihydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Pantoprazole sodium sesquihydrate crystallizes in space group Pbca (#61) with a = 33.4862(6), b = 17.29311(10), c = 13.55953(10) Å, V = 7852.06(14) Å3, and Z = 16. The crystal structure is characterized by layers parallel to the bc-plane. One layer contains the Na coordination spheres. The two independent sodium ions are trigonal bipyramidal and octahedral. The NaO3N2 and NaO4N2 coordination spheres share an edge to form pairs. The sodium bond valence sums are 1.17 and 1.15. The difluoromethyl groups are probably disordered. Two water molecules act as hydrogen bond donors to pyridine nitrogen atoms and sulfoxide oxygen atoms. The third water molecule participates in bifurcated hydrogen bonds, but one of its hydrogen atoms does not participate in hydrogen bonds. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1424.
Using the first-principles calculation combined with the structure searching method, the ternary intermetallic compound (IMC) (Ni0.66, Zn0.33)3Sn4 with $R\bar 3m$ space group is predicted. The energetic, dynamic, thermal, and mechanical stabilities of the (Ni0.66, Zn0.33)3Sn4 IMC are confirmed. The mechanical, thermodynamic, and electronic characteristics at different pressures from 0 to 20 Gpa for the (Ni0.66, Zn0.33)3Sn4 IMC are also investigated. The results show that the (Ni0.66, Zn0.33)3Sn4 IMC possesses a ductile trait within 20 Gpa and that pressurization can increase its elastic modulus, hardness, anisotropy, Debye temperature, and minimum thermal conductivity. At a given pressure, the thermal expansion coefficient α increases significantly below 200 K, and then its increase rate approaches a linear mode as the temperature increases. Compared with the case of 0 GPa, the shapes of the total density of states and partial density of states for the (Ni0.66, Zn0.33)3Sn4 IMC change slightly at pressure 20 Gpa, implying that its structure is still stable under pressure 20 GPa.
To investigate the manipulation of electromagnetic properties of two-dimensional materials, this effort characterizes charge transfer behavior of colloidal COF-5 (covalent organic framework) in the presence of various metal ions. A series of metal chloride compounds was introduced to COF-5 in solution and solid film phases and the interaction of the material with electromagnetic radiation was monitored across the visible region using electronic absorption spectroscopy. Notable changes were observed, quantified, and discussed for copper (II) chloride (CuCl2), chromium (III) chloride (CrCl3), and iron (III) chloride (FeCl3) with COF-5. Ligand-to-metal and metal-to-ligand charge transfer are explored as a possible mechanism for the observed electronic behaviors.
Electrochemical capacitors featuring a modified acetonitrile (AN) electrolyte and a binder-free, activated carbon fabric electrode material were assembled and tested at <−40 °C. The melting point of the electrolyte was depressed relative to the standard pure AN solvent through the use of a methyl formate cosolvent, to enable operation at temperatures lower than the rated limit of typical commercial cells (−40 °C). Based on earlier electrolyte formulation studies, a 1:1 ratio of methyl formate to AN (by volume) was selected, to maximize freezing point depression while maintaining a sufficient salt solubility. The salt spiro-(1,1′)-bipyrrolidinium tetrafluoroborate was used, based on its improved conductivity at low temperatures, relative to linear alkyl ammonium salts. The carbon fabric electrode supported a relatively high rate capability at temperatures as low as −65 °C with a modest increase in cell resistance at this reduced temperature. The capacitance was only weakly dependent on temperature, with a specific capacitance of ∼110 F/g.
Constant strain rate nanoindentation hardness measurements at high sustained strain rates cannot be made in conventional nanoindentation testing systems using the commonly employed continuous stiffness measurement technique (CSM) because of the “plasticity error” recently reported by Merle et al. [Acta Mater.134, 167 (2017)]. To circumvent this problem, here we explore an alternative testing and analysis procedure based on quasi-static loading and an independent knowledge of the Young's modulus, which is easily obtained by standard nanoindentation testing. In theory, the method applies to any indentation strain rate, but in practice, an upper limit on the rate arises from hardware limitations in the testing system. The new methodology is developed and applied to measurements made with an iMicro nanoindenter (KLA, Inc.), in which strain rates up to 100 s−1 were successfully achieved. The origins of the hardware limitations are documented and discussed.
The crystal structure of ipratropium bromide monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ipratropium bromide monohydrate crystallizes in the space group P21/c (#14) with a = 8.21420(7) Å, b = 10.54617(13) Å, c = 24.0761(39) Å, β = 99.9063(7) °, V = 2054.574(22) Å3, and Z = 4. Both hydrogen atoms of the water molecule act as donors to the bromide cation, forming a ring with the graph set R2,4(8). The hydroxyl group also acts as a donor to Br. Several C–H⋯Br hydrogen bonds are present. The water molecule acts as an acceptor in two C–H⋯O hydrogen bonds from methyl groups. The ketone acts as an acceptor in C–H⋯O hydrogen bonds from methyl groups, a methylene group, and a methyne group. The hydroxyl group acts as an acceptor in a C–H⋯O hydrogen bond from a phenyl carbon atom. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1611.
The advantage of alcohol–calcium method on the formation and the stability of vaterite against ethanol–water binary solvents (EWBS) method was studied through comparative experiment. The polymorphs and morphologies of CaCO3 were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). XRD results show that vaterite slowly decreases from 90.4 to 82.5% as increasing aging time from 0 to 1320 min in alcohol–calcium system, while quickly decreases from 46.5% to 0% at the same aging time in EWBS system. The similar variation as reaction temperature was found in both systems. SEM images indicate that calcite presents its typical rhombohedral morphology in both systems, while the morphologies of vaterite particles in two systems are different. In alcohol–calcium system, small vaterite nanoparticles aggregate into spherical microparticles, and these microparticles become porous, loose, and irregular, even incomplete, as increasing aging time and reaction temperature, while in EWBS system, vaterite nanoparticles aggregate into irregular microparticles. The advantage of alcohol–calcium method was discussed from the formation of the complex compound CaCl2·n(C2H5OH) in alcohol and its decomplexation in aqueous medium.
Co–Cr–B amorphous catalysts have been synthesized by the chemical reduction method. Catalyst powders were characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and Brunner-Emmet-Teller measurements (BET). Catalytic performance of the catalyst was measured by the hydrolysis rate of the sodium borohydride solution. Results showed that the particle size of the catalyst was reduced with the addition of a small amount of Cr. The specific surface area increased significantly, and the performance of the catalyst was improved. However, excess addition of Cr caused excess oxides and Cr3+, covering the surface active sites of the catalyst, which degraded the performance of the catalyst. When the ratio of Cr/Co is 0.005, the catalyst performance was optimal and showed nearly 2 times higher H2 generation rate than that of pure Co–B catalyst. In addition, the effect of catalyst content, NaBH4 concentration, reaction temperature, and NaOH concentration on the hydrogen generation of NaBH4 solution was also studied.
To study the interface characteristics between substrates and homoepitaxially grown single crystalline diamond layers, the high-pressure/high-temperature Ib diamond seeds with homoepitaxial diamond layers were annealed by low-pressure/high-temperature treatment in a hydrogen environment. The stress evolution and related impurity transformation near the interface were characterized by Raman spectroscopy, photoluminescence, and micro-infrared spectroscopy before and after annealing. It is found that the stress is the smallest in a 100 μm wide zone near the interface, accompanying with the similar change in substitutional nitrogen (Ns) concentration. After annealing at 1050 °C, 1250 °C, and 1450 °C, the local compressive stress is released gradually with temperature change. It is decreased by 1.03 GPa in maximum after annealing at 1450 °C. The concentration of nitrogen–vacancy (NV) complexes in the chemical vapor deposition (CVD) layer is dramatically reduced at 1450 °C. The value of ${{I_{{\rm{NV}}^ \hbox- } } \mathord{\left/ {\vphantom {{I_{{\rm{NV}}^ - } } {I_{{\rm{diamond}}} }}} \right. \kern-\nulldelimiterspace} {I_{{\rm{diamond}}} }}$ decreases much more than ${{I_{{\rm{NV}}^0 } } \mathord{\left/ {\vphantom {{I_{{\rm{NV}}^0 } } {I_{{\rm{diamond}}} }}} \right. \kern-\nulldelimiterspace} {I_{{\rm{diamond}}} }}$ in the CVD layer, which is due to the lower stability of NV− compared with NV0 at high temperature.
LiMnxCoyNi1−x−yO2 (LMCNO) has been broadly investigated and commercialized primarily as lithium ion battery (LIB) cathodes, owing to its high operating voltage, large energy density, and superior electronic conductivity. However, poor cycling stability induced by the rapid structure degradation limits their further development. Coating is regarded as a very effective strategy to address the problem of structure degradation. Regrettably, the coating layers obtained by traditional methods are usually thick, which is not appropriate for delivering of integrated performance. As an emerging coating technology, atomic layer deposition (ALD) demonstrates immeasurable advantages in deposition of ultrathin coating materials because of its atomic-level precision, and has been widely applied in construction of the coating layers on LMCNO substrate materials. Herein, we firstly outline the development and mechanism of ALD technology, and then systematically summarize intrinsic reasons for the enhanced electrochemical performance. Finally, we propose new insights toward designing and preparing the coating structure of LMCNO cathodes by controllable ALD for the next-generation LIBs.
Al-based composites with micrometer and submicro-TiB2 reinforcements (1 wt%) have been produced by selective laser melting (SLM) from mixed powder under different processing conditions. The results show that the densification level of SLM-processed composite with submicro-TiB2 particles (>99.0%) was 0.3–2.4% larger than that of micrometer TiB2-reinforced composite under the same processing conditions. The distribution of Si precipitates in the matrix experienced a transform from continuous cellular to directional line-like morphology with reinforcement size decreasing from micron to submicron. The reinforcement size added in the matrix also exhibited a critical influence on preferred orientation and grain size of matrix. The SLM-processed composites exhibited improved tensile strength and ductility with a decrease of reinforcement size. High tensile strength of ∼400 MPa and elongation of ∼3.6% were obtained for the fine TiB2-reinforced samples, increasing by 6 and 13% compared with that of micro-TiB2–added samples, respectively.
A systematic analysis was carried out to study the effect of shock waves on copper sulfate crystal in such a way that its optical properties and surface morphological properties were examined for different number of shock pulses (0, 1, 3, 5, and 7) with the constant Mach number 1.7. The test crystal of copper sulfate was grown by slow evaporation technique. The surface morphological and optical properties were scrutinized by optical microscope and ultraviolet–visible spectrometer, respectively. On exposing to shock waves, the optical transmission of the test crystal started increasing from the range of 35–45% with the increase of shock pulses and thereafter started decreasing to 25% for higher number of applied shocks. The optical band transition modes and optical band gap energies were calculated for pre- and post-shock wave loaded conditions. The experimentally obtained data prove that the optical constants such as absorption coefficient, extinction coefficient, skin depth, optical density, and optical conductivity are strongly altered, so also the optical transmission due to the impact of shock waves. Hence, shock wave induced high transmission test crystal can be used as an appropriate candidate for ultraviolet light filter applications.
An atomistic kinetic Monte Carlo coupled with the embedded-atom method is used to simulate film growth and morphology evolution of a Cu–Zn–Sn precursor of Cu2ZnSnS4 solar cells by single-step electrodeposition. The deposition and diffusion events of three different metallic atoms are described by the simulation. Moreover, the multibody Cu–Zn–Sn potential is used to calculate diffusion barrier energy. The effects of process factors, including temperature and electrode potential, on the cross-section morphology and surface roughness are explored, while keeping the elemental composition ratios constant. The lowest roughness with the smoothest morphology is obtained at the optimal parameters. The distribution and transformation behaviors of cluster sizes are investigated to describe the alloy film growth process. Furthermore, the comparison between deposition events and diffusion events reveals that deposition events depend primarily on individual deposition rates of different metallic atoms, but diffusion events are mainly dependent on the interaction of metallic atoms. The film morphology evolution is visualized by three-dimensional configuration with increasing numbers of atoms, which suggests a competing mechanism between nucleation and growth of the thin film alloy.
The development of GaN-on-diamond devices offers bright prospects for the creation of high-power density electronics. This article presents a process of fabricating GaN-on-diamond structure by depositing diamond films on dual sides, including heat dissipation diamond film and sacrificial carrier diamond film. Prior to heat dissipation diamond film layer preparation, aluminum nitride (AlN) is chosen as a dielectric layer and pretreated by nanodiamond (ND) particles, to enhance the nucleation density. Zeta potential measurements and X-ray photoelectron spectroscopy are used to analyze the AlN surface after each treatment. The results show that oxygen-terminated ND particles tend to adhere to an AlN surface because the oxygen-terminated NDs have –COOH and –OH groups, and hold a negative potential. On the contrary, fluorine-terminated AlN prefers to attract the hydrogen-terminated ND seeds, which resulted in higher diamond nucleation density. Based on this preliminary study, a dense high-quality GaN-on-diamond wafer is successfully produced by using AlN as the dielectric layer and a diamond film as the sacrificial carrier.
The crystal structures of two forms of alclometasone dipropionate have been solved and refined using a single synchrotron X-ray powder diffraction pattern and optimized using density functional techniques. Both forms crystallize in the space group P212121 (#19) with Z = 4. The lattice parameters of Form 1 are a = 10.44805(7), b = 14.68762(8), c = 17.31713(9) Å, and V = 2657.44(2) Å3, and those of Form 2 are a = 10.69019(13), b = 14.66136(23), c = 17.17602(23) Å, and V = 2692.05(5) Å3. Both density functional theory and molecular mechanics optimizations indicate that Form 2 is lower in energy, but the differences are within the expected uncertainties of such calculations. In both forms, the only traditional hydrogen bond is between the hydroxyl group and the ketone in the steroid A ring. The chlorine atom acts as an acceptor in two intramolecular C–H⋯Cl hydrogen bonds involving ring hydrogens, as well as in an intermolecular hydrogen bond involving a methyl group. There are several C–H⋯O hydrogen bonds, mainly to ketone oxygens, but also to the hydroxyl group and an ether oxygen. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File™.
Nanoporous Au shows the antimicrobial activity without the release of ROS. The cell wall is hyperpolarized by npAu. Hence, the hyperpolarized cell wall may affect ATP synthase, leading to the bacterial death. In the present work, the effects of the hyperpolarized cell wall on the structure and functions of Asp61 in ATP synthase are investigated by molecular dynamics simulations and first-principles calculations. The simulations suggest that the Asp61 is more negatively hyperpolarized, which is due to the strengthened O–H bond in Asp61, in interacting with the hyperpolarized cell wall, which results in the disturbance of proton transport in ATP synthase.