Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

Mechanical Behavior and Microstructure Evolution during Tensile Deformation of Twinning Induced Plasticity Steel Processed by Warm Forgings

The mechanical behavior and microstructural evolution of an Fe-30Mn-3Al-3Si twinninginduced plasticity(TWIP)steel processed using warm forging was investigated.It is found that steel processed via warm forging improves comprehensive mechanical properties compared to the TWIP steel processed via cold rolling,with a high tensile strength(R_(m))of 793 MPa,a yield strength(R_(P))of 682 MPa,an extremely large R_(P)/R_(m)ratio as high as 0.86 as well as an excellent elongation rate of 46.8%.The microstructure observation demonstrates that steel processed by warm forging consists of large and elongated grains together with fine,equiaxed grains.Complicated micro-defect configurations were also observed within the steel,including dense dislocation networks and a few coarse deformation twins.As the plastic deformation proceeds,the densities of dislocations and deformation twins significantly increase.Moreover,a great number of slip lines could be observed in the elongated grains.These findings reveal that a much more dramatic interaction between microstructural defect and dislocations glide takes place in the forging sample,wherein the fine and equiaxed grains propagated dislocations more rapidly,together with initial defect configurations,are responsible for enhanced strength properties.Meanwhile,larger,elongated grains with more prevalently activated deformation twins result in high plasticity.

Synthesis and Luminescence Improvement of CaAlSiN_(3) Phosphors Doped with Eu^(2+) and Mn^(2+) for White LEDs

Eu^(2+) and Mn^(2+) co-activated CaAlSiN_(3) red phosphors were produced using the solid-state reaction tech⁃nique in a N2 environment.Excitation spectra,emission spectra,and diffuse reflection spectra were used to study the luminescence characteristics,energy gap,and thermal stability in detail.CaAlSiN_(3)∶Eu^(2+) exhibits an extended emission band when stimulated with 450 nm blue light,which is caused by the 4f65d to 4f7 transition of Eu^(2+).Similar⁃ly,CaAlSiN_(3)∶Mn^(2+) displays a wide emission band centered at 628 nm,which results from Mn^(2+)’s transition from 4T1(4G) to 6A1(6S).When the ions of Mn^(2+)were combined into CaAlSiN_(3)∶Eu^(2+),the photoluminescence intensity of Eu^(2+ )was greatly boosted because there was energy transfer and co-emission between Mn^(2+) and Eu^(2+).Beyond that,CaAlSiN_(3)∶Eu^(2+),Mn^(2+) emerges with splendid thermostability and high quantum efficiency,the quenching temperature surpasses 300℃,and the internal quantum efficiency is determined to be around 84.9%.The white LED was pack⁃aged with a combination of CaAlSiN_(3)∶Eu^(2+),Mn^(2+),LuAG∶Ce3+ and a blue chip.At a warm white-light corresponding color temperature(3009 K) with CIE coordinates(0.4223,0.3748),the color rendering index Ra has reached 93.2.CaAlSiN_(3)∶Eu^(2+),Mn^(2+) would have great application potential as a red-emitting phosphor for white LEDs.

Pressure-Driven Energy Band Gap Narrowing of λ-N_(2)

Probing the energy band gap of solid nitrogen at high pressures is of importance for understanding pressuredriven changes in electronic structures and insulator-to-metal transitions under high pressure.The λ-N_(2) formed by cold compression is known to be the most stable one in all solid nitrogen phases observed so far.By optimizing the optical system,we successfully measured the high-pressure absorption spectra of λ-N_(2) covering the polymericnitrogen synthetic pressures(124 GPa-165 GPa).The measured optical band gap decreases with increasing pressure,from 2.23 eV at 124 GPa to 1.55 eV at 165 GPa,with a negative pressure coefficient of-18.4 meV/GPa,which is consistent with the result from our ab initio total-energy calculations(-22.6 meV/GPa).The extrapolative metallization pressure for theλ-N_(2) is around 288(18)GPa,which is close to the metallization pressure(280 GPa)for the η-N_(2) expected by previous absorption edge and direct electrical measurements.Our results provide a direct spectroscopic evidence for the pressure-driven band gap narrowing of solid nitrogen.

Downshift of d-states and the decomposition of silver halides

The ionicity of ionic solids is typically characterized by the electronegativity of the constituent ions.Electronegativity measures the ability of electron transfer between atoms and is commonly considered under ambient conditions.Howeve r,external stresses profoundly change the ionicity,and compressed ionic compounds may behave differently.Here,we focus on silver halides,with constituent ions from one of the most electropositive metals and some of the most electronegative nonme tals.Using first-principles calculations,we find that the strengths of the ionic bonds in these compounds change greatly under pressure owing to downshifting of the Ag 4d-orbital.The center of this orbital is lowered to fill the antibonding state below the Fermi level,leading to chemical decomposition.Our results suggest that under pressure,the orbital energies and correspondingly the electronegativities still tune the ionicity and control the electron transfer,ionicity,and reactivity of both the metal and the nonmetal elements.However,the effects of orbital energies start to become dominant under pressure,causing substantial changes to the chemistry of ionic compounds and leading to an unusual phenomenon in which elements with substantial electronegativity differences,such as Ag and Br,do not necessarily form ionic compounds,but remain in their elemental forms.

Electronic Structure and Optical Properties of K2Ti6O13 Doped with Transition Metal Fe or Ag

Based on the experimental study of the optical properties of K2Ti6O13 doped with Fe or Ag,their electronic structures and optical properties are studied by the first-principles method based on the density functional theory（DFT）. The calculated optical properties are consistent with the experiment results. K2Ti6O13 doped with substitutional Fe or Ag has isolated impurity bands mainly stemming from the hybridization by the Fe 3d states or Ag 4d states with Ti 3d states and O 2p states and the band gap becomes narrower, the absorption edge of K2Ti6O13 thus has a clear red shift and the absorption of visible light can be realized after doping. For Fe-doped K2Ti6O13, the impurity bands are in the middle of the band gap, suggesting that they can be used as a bridge for valence band electrons transition to the conduction band. For Ag-doped K2Ti6O13,the impurity bands form a shallow acceptor above the valence band and can reduce the recombination rate of photoexcited carriers.The experimental and calculated results are significant for the development of K2Ti6O13materials that have absorption under visible light.

Electronic structures and edge effects of Ga_2S_2 nanoribbons

Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons(Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons(Ga2S2-ZNRs)are ferromagnetic(FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones(Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs,although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2nanoclusters with stable configurations.

Electronic structure and optical properties of rutile RuO_2 from first principles

The systematic trends of electrionic structure and optical properties of rutile （P42/mnm） RuO2 have been cal- culated by using the plane-wave norm-conserving pseudopotential density functional theory （DFT） method within the generalised gradient approximation （GGA） for the exchange-correlation potential. The obtained equilibrium structure parameters are in excellent agreement with the experimental data. The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations. Analysis based on elec- tronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonds. Based on a Kramers Kronig analysis of the reflectivity, we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant （~1 and z2, respectively） and the refractive index （n）; and comparisons have shown that the theoretical results agree well with the experimental data as well. Meanwhile, we have also calculated the absorption coefficient, reflectivity index, electron energy loss function of RuO2 for radiation up to 30 eV. As a result, the predicted reflectivity index is in good agreement with the experimental data at low energies.

Electronic,thermodynamic and elastic properties of pyrite RuO_2

This paper calculates the elastic, thermodynamic and electronic properties of pyrite （Pa^-3） RuO2 by the plane-wave pseudopotential density functional theory （DFT） method. The lattice parameters, normalized elastic constants, Cauchy pressure, brittle-ductile relations, heat capacity and Debye temperature are successfully obtained. The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material. Internal coordinate parameter increases with pressure, which disagrees with experimental data. An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonding. A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions. The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.

Strain engineering of electronic and magnetic properties of Ga_2S_2 nanoribbons

Using first-principles calculations, we study the tailoring of the electronic and magnetic properties of gallium sulfide nanoribbons（Ga2S2NRs） by mechanical strain. Hydrogen-passivated armchair-and zigzag-edged NRs（ANRs and ZNRs）with different widths are investigated. Significant effects in band gap and magnetic properties are found and analyzed. First,the band gaps and their nature of ANRs can be largely tailored by a strain. The band gaps can be markedly reduced, and show an indirect-direct（I-D） transition under a tensile strain. While under an increasing compressive strain, they undergo a series transitions of I-D-I-D. Five strain zones with distinct band structures and their boundaries are identified. In addition,the carrier effective masses of ANRs are also tunable by the strain, showing jumps at the boundaries. Second, the magnetic moments of（ferromagnetic） ZNRs show jumps under an increasing compressive strain due to spin density redistribution,but are unresponsive to tensile strains. The rich tunable properties by stain suggest potential applications of Ga2S2 NRs in nanoelectronics and optoelectronics.

Toward high-sulfur-content,high-performance lithium-sulfur batteries:Review of materials and technologies

Lithium sulfur batteries(LSBs)are recognized as promising devices for developing next-generation energy storage systems.In addition,they are attractive rechargeable battery systems for replacing lithium-ion batteries(LIBs)for commercial use owing to their higher theoretical energy density and lower cost compared to those of LIBs.However,LSBs are still beset with some persistent issues that prevent them from being used industrially,such as the unavoidable dissolution of lithium polysulfide intermediates during electrochemical reactions and large volume expansion(up to 80%)upon the formation of Li_(2)S,resulting in serious battery life and safety limitations.In the process of solving these problems,it is necessary to maintain a high sulfur content in the cathode materials to ensure that the LSBs have high energy densities and excellent cycle performance.In this review,the novel preparation methods and cathode materials used for preparing LSBs in recent years are reviewed considering the sulfur content and cycle performance.In addition,the problems and difficulties in practically applying cathode materials are described,and the development trend is discussed.

Preparation of Z-scheme WO_3(H_2O)_(0.333)/Ag_3PO_4 composites with enhanced photocatalytic activity and durability

Ag3PO4 is widely used in the field of photocatalysis because of its unique activity. However, photocorrosion limits its practical application. Therefore, it is very urgent to find a solution to improve the light corrosion resistance of Ag3PO4. Herein, the Z-scheme WO3(H2O)0.333/Ag3PO4 composites are successfully prepared through microwave hydrothermal and simple stirring. The WO3(H2O)0.333/Ag3PO4 composites are characterized by X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy and UV-Vis spectroscopy. In the degradation of organic pollutants, WO3(H2O)0.333/Ag3PO4 composites exhibit excellent performance under visible light. This is mainly attributed to the synergy of WO3(H2O)0.333 and Ag3PO4. Especially, the photocatalytic activity of 15%WO3(H2O)0.333/Ag3PO4 is the highest, and the methylene blue can be completely degraded in 4 min. In addition, the stability of the composites is also greatly enhanced. After five cycles of testing, the photocatalytic activity of 15%WO3(H2O)0.333/Ag3PO4 is not obviously decreased. However, the degradation efficiency of Ag3PO4 was only 20.2%. This indicates that adding WO3(H2O)0.333 can significantly improve the photoetching resistance of Ag3PO4. Finally, Z-scheme photocatalytic mechanism is investigated.

How can FAST improve study of the pulsar emission mechanism and magnetospheric dynamics?

The Five-hundred-meter Aperture Spherical radio Telescope(FAST) has the potential to discover many new pulsars and new phenomena. In this paper we mainly concentrate on how FAST can impact study of the pulsar emission mechanism and magnetospheric dynamics. Several observational programs heading to this direction are reviewed. To make full use of the superior performance of FAST and maximize the scientific outcome, these programs can be arranged in different phases of FAST according to their demands for observational conditions. We suggest that programs can be performed following the test phase, which are observations of multifrequency mean pulse profiles, anomalous X-ray pulsars(AXPs)/soft gamma-ray repeaters(SGRs), mode changing, drifting subpulse and nulling. The long-term monitoring can be carried out for mode changing, AXPs/SGRs and precessional pulsars. Others programs, including polarization observations of radio and γ-ray pulsars, searching for weak pulse components, and multifrequency observations of subpulse drifting, microstructure and giant pulses, can be conducted in all the normal operating phases(the first and second phases). These programs will push forward the frontier in this field in different respects. The search for sub-millisecond pulsars and follow-up observations of their emission properties are very important projects for FAST, but they may be covered by other papers in this mini-volume; therefore,they are not discussed here.

Novel DDS Based OFDM Transmitter Structure without IFFT and Interpolation Filter

The traditional orthogonal frequency divi-sion multiplexing(OFDM)transmitter is implemented by inverse fast Fourier transform(IFFT),up-sampling and low pass shaping filter(LPSF),which occupy a large number of hardware resources and have long la-tency.To further meet the 5G and future 6G commu-nication requirements,this paper proposes a novel di-rect digital synthesis(DDS)based OFDM transmitter structure that can replace these modules.Due to the strong parallelism of the system structure,it is very suitable for implementation on field programable gate array(FPGA)platform.After making two special sim-plifications to the primary structure,the refined struc-ture becomes very simple compared with the tradi-tional structures.Most attractively,the proposed struc-ture has the following three advantages that i)the data transformation from frequency domain to time domain has zero latency,ii)the transformation length does not need to be an integer power of 2 and iii)the struc-ture does not even need to use any multiplier,thus leading to low implementation complexity and high speed.Comparative experiments are carried out on Intel FPGA platform which show that our DDS based structure can save more than half of the resources com-pared with the traditional structures and can provide the same bit error rate(BER)performance under the condition without using any LPSF.

FTIR Study of White and Green Broad Beans Based on Curve-fitting

Fourier transform infrared(FTIR)spectroscopy was used to study two kinds of broad beans with white and green cotyledons respectively.The results show that the infrared spectra of the two kinds of broad beans are similar and mainly made up of the absorption bands of protein,and polysaccharides.The second derivative infrared spectra amplified the differences and revealed that there were some obvious differences in the range of 1 800-700 cm-1and 1 200-700 cm-1.Hierarchical cluster analysis(HCA)were used for the discrimination of the two kinds broad beans based on the second derivative spectral data in the region of 1 611-1 100 cm-1,and yielded 88.9%accuracy.The spectra in the range from 1 700 to 1 600 cm-1were used to perform Fourier self-deconvolution and curve fitting,which obtained nine peaks.The ratios of relative areas of the bands atα-helix,β-sheet,β-turn and the unordered structure of protein in white beans were 67.71%,35.6%,35.6%and 21.09%respectively,while the ratios in green beans were 8.02%,31.59%,37.12%and 23.27%respectively.The results indicate that the secondary structure of protein was different in the two kinds of broad beans.

The Lie symmetries and Noether conserved quantities of discrete mechanical systems with variable mass

This paper studies the Lie symmetries and Noether conserved quantities of discrete mechanical systems with variable mass. The discrete Euler-Lagrange equation and energy evolution equation are derived by using a total variational principle. The invariance of discrete equations under infinitesimal transformation groups is defined to be Lie symmetry. The condition of obtaining the Noether conserved quantities from the Lie symmetries is also presented. An example is discussed for applications of the results.

Promoting the microwave absorption performance of hierarchical CF@NiO/Ni composites via phase and morphology evolution

Lightweight and efficient carbon-based microwave absorbents are significant in addressing the increasing severity of electromagnetic pollution.In this study,hierarchical NiO/Ni nanosheets with a tuneable phase and morphology supported on a carbon fiber substrate(CF@NiO/Ni)were fabricated using a hydrothermal approach and post-annealing treatment.As the annealing temperature increases,more metallic Ni is formed,and an apparent porosity appears on the sheet surface.Benefiting from the advantages of a three-dimensional(3D)conducting network,hierarchical porous structure,reinforced dipole/interface polarization,multiple scattering,and good impedance matching,the CF@NiO/Ni-500 composite exhibits an excellent microwave absorption performance even at a filling rate of only 3wt%.Specifically,its minimal reflection loss is-43.92 dB,and the qualified bandwidth is up to 5.64 GHz.In addition,the low radar cross-section area of the CF@NiO/Ni composite coating confirms its strong ability to suppress electromagnetic wave scattering.We expect that this work could contribute to a deeper understanding of the phase and morphology evolution in enhancing microwave absorption.

Structure of Protonated Heterodimer of Proline and Phenylalanine:Revealed by Infrared Multiphoton Dissociation Spectroscopy and Theoretical Calculations

The infrared multiphoton dissociation(IRMPD)spectrum of the protonated heterodimer of Pro Phe H+,in the range of 2700-3700 cm^-1,has been obtained with a Fourier-transform ion cyclotron mass spectrometer combined with an IR OPO laser.The experimental spectrum shows one peak at 3565 cm^-1 corresponding to the free carboxyl O-H stretching vibration,and two broad peaks centered at 2935 and 3195 cm^-1.Theoretical calculations were performed on the level of M062 X/6-311++G(d,p).Results show that the most stable isomer is characterized by a charge-solvated structure in which the proton is bound to the unit of proline.Its predicted spectrum is in good agreement with the experimental one,although the coexistence of salt-bridged structures cannot be entirely excluded.

Morphologies of intermetallic compound phases in Sn-Cu and Sn-Co peritectic alloys during directional solidification

The morphologies of intermetallic phases(IMCs)during directional solidification of the Sn-Cu(L+Cu_(3)Sn→Cu_(6)Sn_(5))and Sn-Co(L+CoSn→CoSn_(2))peritectic systems were analyzed.The primary Cu_(3)Sn and peritectic Cu_(6)Sn_(5)phases in Sn-Cu alloy are IMCs whose solubility ranges are narrow,while both the primary CoSn and peritectic CoSn_(2)phases in Sn-Co alloy are IMCs whose solubility ranges are nil in equilibrium condition.The experimental results before acid corrosion shows that the dendritic morphology of both the Cu_(6)Sn_(5)and CoSn_(2)phases can be observed.The investigation on the local dendritic morphology after deep acid corrosion shows that these dendrites are composed of small sub-structures with faceted feature.Faceted growth of the primary Cu_(3)Sn and CoSn phases is also confirmed,and a faceted to non-faceted transition in their morphologies is observed with increasing growth velocities.Further analysis shows that the dendritic morphology is formed in the solidified phases whose solubility range is larger during peritectic solidification.

Ba_2SbGaS_5 : Solid-state Synthesis, Crystal and Electronic Structures, and Property Characterization

Single crystal of Ba2SbGaSs has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177（4）, b = 8.880（3）, c = 8.982（3） A, V= 971.4（6） A3, Z = 4, De = 4.284 g/cm3,μ = 14.487 mm-1, F（000） - 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞[SbGaS5]4- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞[SbGaS5]4anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2＋ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results.