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The state-of-the-art lithium-ion capacitors (LICs), consisting of high-capacity battery-type anode and high-rate capacitor-type cathode, can deliver high energy density and large power density when comparing with traditional supercapacitors and lithium-ion batteries, respectively. However, the ion kinetics mismatch between cathode and anode leads to unsatisfied cycling lifetime and anode degradation. Tremendous efforts have been devoted to solving the abovementioned issue. One promising strategy is altering high conductive hard carbon anode with excellent structural stability to match with activated carbon cathode, assembling dual-carbon LIC. In this contribution, one-pot in-situ expansion and heteroatom doping strategy was adopted to prepare sheet-like hard carbon, while activated carbon was obtained involving activation. Ammonium persulfate was used as expanding and doping agent simultaneously. While furfural residues (FR) were served as carbon precursor. The resulting hard carbon (FRNS-HC) and activated carbon (FRNS-AC) show excellent electrochemical performance as negative and positive electrodes in a lithium-ion battery (LIB). To be specific, 374.2 mAh g1 and 123.1 mAh g can be achieved at 0.1 A g1 and 5 A g1 when FRNS-HC was tested as anode. When combined with a highly porous carbon cathode (SBET ¼ 2961 m2 g1) synthesized from the same precursor, the LIC showed high specific energy of 147.67 Wh kg1 at approximately 199.93 W kg1, and outstanding cycling life with negligible capacitance fading over 1000 cycles. This study could lead the way for the development of heteroatom-doped porous carbon nanomaterials applied to Li-based energy storage applications. [ABSTRACT FROM AUTHOR]

High-quality amorphous NiO/C/carbon nanotubes (CNTs) composite with an irregular porous structure have been successfully synthesised by a one-step combustion process at 350°C for 2 h with a heating rate of 3°C/min in air. To fully understand the potential of NiO/C/CNTs, the phase composition, morphology and electrochemical properties of materials were investigated. Benefiting from the in situ formed carbon, the addition of the CNTs and the advantages of the porous structure, the materials have shown superior electrochemical properties for supercapacitors. The specific capacitance of the composite reaches up to 1618 F/g at a current density of 1 A/g. Furthermore, the NiO/C/CNTs activate carbon asymmetric supercapacitor device demonstrates both a high energy density (25.9 Wh kg-1) and power density (5570 W kg-1), and delivers a better cycling stability (about 94%) after 7000 cycles, which is a potential material for further development of fabricating a supercapacitor electrode. [ABSTRACT FROM AUTHOR]

The connection between the austenite transformation and pitting corrosion of lean duplex stainless steel LDX 2101 was investigated at different annealing temperatures in the range 950-1200 °C. Optical microscopy, scanning electron microscopy, and electrochemical techniques were employed in the present work. Results indicated that micro-sized ferrite and austenite grains, formed with the increase of annealing temperature, influenced the pitting corrosion resistance of the studied stainless steel. As the austenite phase transformed into ferrite, the micro-sized ferrite grains were produced in austenite domains with temperature increase from 1000 °C to 1100 °C, especially at 1050 °C. In these conditions, the corrosion resistance of LDX 2101 was reduced by the micro-sized ferrite grains. A further increase of annealing temperature to 1150 °C produced the presence of micro-sized austenite grains in the ferritic phase, due to an incomplete transformation of austenite to ferrite. They represent new sites for severe pitting attacks and therefore the corrosion resistance of LDX 2101 was the weakest. The sample annealed at 1200 °C, with few micro-sized austenite grains in the ferritic matrix, exhibited excellent corrosion resistance. Moreover, a schematic was used to illustrate the pitting corrosion of the samples annealed at different temperatures. [ABSTRACT FROM AUTHOR]

This study investigates the microstructure, mechanical properties, and corrosion resistance of a friction-stir-welded joint of the hyper duplex stainless steel SAF2707. Friction stir welding (FSW) is performed at a tool rotation rate of 400 rpm and a welding speed of 100 mm/min. The microstructure of the joints is examined using scanning electron microscopy and X-ray diffraction. Tensile test and fractography are subsequently employed to evaluate the mechanical properties of the joints. Results show that the grain size of the stir zone (SZ) is smaller than that of the base metal (BM). Electron back-scattered diffraction analysis reveals that fine-equiaxed grains form in the SZ because of the dynamic recrystallization during the FSW. These grains become increasingly pronounced in the austenite phase. The tensile specimens consistently fail in the BM, implying that the welded joint is an overmatch to the BM. Moreover, the welded joints consist of finer grains and thus display higher tensile strength than their BMs. Potentiodynamic polarization curves and impedance spectroscopy both demonstrate that the corrosion resistance of the SZ is superior to that of the base material. [ABSTRACT FROM AUTHOR]

Hot deformation behavior and microstructure evolution of 2707 hyper duplex stainless steel (HDSS) were investigated through hot compression tests in the temperature range of 900–1250 °C and strain rate range of 0.01–10 s−1. The results showed that the flow behavior strongly depended on strain rate and temperature, and flow stress increased with increasing strain rate and decreasing temperature. At lower temperatures, many precipitates appeared in ferrite and distributed along the deformation direction, which could restrain processing of discontinuous dynamic recrystallization (DRX) because of pinning grain boundaries. When the temperature increased to 1150 °C, the leading softening behaviors were dynamic recovery (DRV) in ferrite and discontinuous DRX in austenite. When the temperature reached 1250 °C, softening behavior was mainly DRV in ferrite. The increase of strain rate was conducive to the occurrence of discontinuous DRX in austenite. A constitutive equation at peak strain was established and the results indicated that 2707 HDSS had a higher Q value (569.279 kJ·mol−1) than other traditional duplex stainless steels due to higher content of Cr, Mo, Ni, and N. Constitutive modeling considering strain was developed to model the hot deformation behavior of 2707 HDSS more accurately, and the correlation coefficient and average absolute relative error were 0.992 and 5.22%, respectively. [ABSTRACT FROM AUTHOR]

This study investigated the structural stability and electrochemical properties of alloying additives M (M = Mn, V, Ti, Mo, or Ni) at the γ-Fe(111)/Cr2N(0001) interface by the first-principles method. Results indicated that V and Ti were easily segregated at the γ-Fe(111)/Cr2N(0001) interface and enhanced interfacial adhesive strength. By contrast, Ni and Mo were difficult to segregate at the γ-Fe(111)/Cr2N(0001) interface. Moreover, the results of the work function demonstrated that alloying additives Mn reduced local electrochemical corrosion behavior of the γ-Fe(111)/Cr2N(0001) interface by cutting down Volta potential difference (VPD) between clean γ-Fe(111) and Cr2N(0001), while alloying additives V, Ti, Mo, and Ni at the γ-Fe(111)/Cr2N(0001) interface magnified VPD between clean γ-Fe(111) and Cr2N(0001), which were low-potential sites that usually serve as local attack initiation points. [ABSTRACT FROM AUTHOR]

Using density-functional calculations, we studied the interaction between interstitial impurities (N, C) and γ-Fe(111) surfaces doped, or not, with Cr, as well as the effect of Cr doping on the dissolution corrosion resistance of the γ-Fe(111) surface. The elementary processes studied afforded microscopic insights into the formation of a Cr-depleted zone, a phenomenon that leads to local corrosion of the stainless steel surface. The aim of this work was to study, at the atomic scale, the effects of N and C on the segregation behavior of Cr and the synergetic effect between co-doped atoms on the resistance to dissolution corrosion of austenitic stainless steel surfaces. The results showed that interstitial impurities prefer to be trapped at near-surface sites, which can impact the segregation behavior of Cr such that it shifts from the surface to the subsurface. Electrode potential calculations and density of states analysis demonstrated that doping with Cr or inserting interstitial impurities into the solid solution can improve the surface corrosion resistance of an fcc Fe substrate, but detrimental effects on the surface corrosion resistance are induced by interactions between Cr and interstitial impurity atoms in co-doped surfaces. The formation of near-surface Cr carbides and nitrides (speculated to be Cr2N and Cr23C6 due to the results obtained for particular co-doped surfaces) was also noted. The results of our theoretical calculations explain some of the experimental results observed at the atomic scale. [ABSTRACT FROM AUTHOR]

Effects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of γ-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion. [ABSTRACT FROM AUTHOR]

We propose a method for designing the filters of onedimensional photonic crystals (1DPCs) that is based on the traditional transfer matrix method and some fundamental functions. By increasing some design parameters, our method, which can be easily used to design the spectrum shapes of 1DPCs and other types of multilayer structures, can offer designers more choices in selecting the structure forms of 1DPCs. We use our method to design two types of narrow-band reflecting filters based on the high-order band gaps of 1DPCs. These filters, with their peak wavelengths near 1555 nm and filter bandwidths about several nanometers, include a single- and a two-channel filter by adjusting structure parameters. In order to prove our design method effective, we fabricate these filters by lithography and measure their insertion loss spectrums. The experiment and theory results accord very well and prove our method effective. [ABSTRACT FROM AUTHOR]

To search for a high sensitivity sensor for cysteine, we investigated the adsorption of cysteine on intrinsic and Au-doped graphene sheets using density functional theory calculations. Binding energy is primarily determined by the type of atom which is closer to the adsorbed sheet. Compared with intrinsic graphene, Au-doped graphene system has higher binding energy value and shorter connecting distance, in which strong Au-S, Au-N and Au-O chemical bond interaction play the key role for stability. Furthermore, the density of states results show orbital hybridization between cysteine and Au-doped graphene sheet, but slight hybridization between the cysteine molecule and intrinsic graphene sheet. Large charge transfers exist in Au-doped graphene-cysteine system. The results of DOS and charge transfer calculations suppose that the electronic properties of graphene can be tuned by the adsorption site of cysteine. Therefore, graphene and Au-doped graphene system both possess sensing ability, except that Au-doped graphene is a better sensor for cysteine than intrinsic graphene. [ABSTRACT FROM AUTHOR]

Abstract  Density functional theory (DFT) combined with the conductor-like solvent model (COSMO) can provide valuable atomistic level insights into CO adsorption on Cu surface interactions in liquid paraffin. The objective of this research was to investigate the solvent effect of liquid paraffin. It was found that both structural parameters and relative energies are very sensitive to the COSMO solvent model. Solvent effects can improve the stability of CO adsorption on Cu (110) and (100) surfaces and the extent of CO activation. [ABSTRACT FROM AUTHOR]

By vertical sedimentation, silica micro-spheres were grown in different shapes of concave micro-zones which were etched on a (100) p-silicon substrate. The following were found: this method can effectively raise the quality of films by avoiding cracks; the geometry of the micro-zones affects the sediment of the film; regular hexagons and triangles best facilitate the growth of photonic crystals. This method is practical for its ability to fabricate self-assembly photonic crystals in previously designed small areas. [ABSTRACT FROM AUTHOR]

The structure, electronic and optical properties of 3C–SiC nano films were calculated according to first principles based on density functional theory. It is manifested that the nano films were structurally stable when the number of layers was increased to 12. Compared with bulk counterparts, nano films displayed narrower band gaps, and their Fermi energy levels were brought into the conduction band. The ε2(ω) of dielectric function, extinction coefficient, and absorption coefficient of the nano films were greater than that of the bulk in the ultraviolet range. With the layer numbers decreased, the values increased in the range. The results provide a guideline for 3C–SiC nano films to work for UV detectors. [ABSTRACT FROM AUTHOR]

First-principles calculations were performed to study the mechanical properties of typical precipitates of creep resistant magnesium alloys (Mg2Si, Mg2Ge, Mg2Sn and Mg3Zn3Y2). Formation enthalpies and cohesive energies, elastic constants C11, C12, C44, bulk modulus B0, Young's modulus E, shear modulus G, the ratios of shear modulus to bulk modulus G/B0, negative Cauchy pressure parameter (C12-C44) and Poisson's ratio n of four precipitates were discussed. The results show that Mg2Si and Mg2Ge are stiffer than Mg3Zn3Y2. The charge density was further investigated to clarify the electronic causes. [ABSTRACT FROM AUTHOR]

Structural, electronic and elastic properties for NiAl with 4d alloying elements M (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) have been studied using the first-principles pseudopotential density functional method within a generalized gradient approximation. From the elastic constants, C11, C12, C44, bulk modulus B0, Young's modulus E, the shear modulus G, the ratios of shear modulus to bulk modulus G/B0, negative Cauchy pressure parameter (C12 [?] C44) and Poisson's ratio n calculated after structural full relaxation, M (Tc, Ru, Rh, Pd) alloying addition in NiAl has been shown to increase the stiffness of NiAl and improve its ductility. The density of states and charge density contour involving alloying additions of Ru were further investigated to clarify the electronic causes of the alloying additions. [ABSTRACT FROM AUTHOR]

A new broadband filter, based on the high level bandgap in 1-D photonic crystals (PCs) of the form Si|air|Si|air|Si|air|Si|air|Si|air|Si is designed by the plane wave expansion method (PWEM) and the transfer matrix method (TMM) and fabricated by lithography. The optical response of this filter to normal-incident and oblique-incident light proves that utilizing the high-level bandgaps of PCs is an efficient method to lower the difficulties of fabricating PCs, increase the etching depth of semiconductor materials, and reduce the coupling loss at the interface between optical fibers and the PC device. [ABSTRACT FROM AUTHOR]