The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission ...The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission electron microscope, and electron probe microanalyzer, the segregation characteristics of alloying elements in cast billet and their relationship with hot-rolled plate banded structure were revealed.The formation causes of an abnormal banded structure and the elimination methods were analyzed.Results indicate the serious positive segregation of C, Cr, and Mn alloy elements in the billet.Even distribution of Cr/Mn elements could not be achieved after 10 h of heat preservation at 1200℃, and the spacing of the element aggregation area increased, but the segregation index of alloy elements decreased.Obvious alloying element segregation characteristics are present in the banded structure of the hot-rolled plate.This distinct white band is composed of martensitic phases.The formation of this abnormal pearlite–martensite banded structure is due to the interaction between the undercooled austenite transformation behavior of hot-rolled metal and the segregation of its alloying elements.Under the air cooling after rolling, controlling the segregation index of alloy elements can reduce or eliminate the abnormal banded structure.展开更多
Dissimilar friction stir welding（FSW） between aluminum and magnesium alloy was performed, using various tool rotational speed（TRS） at a ？xed travel speed, with tool offset to aluminum to investigate the formation...Dissimilar friction stir welding（FSW） between aluminum and magnesium alloy was performed, using various tool rotational speed（TRS） at a ？xed travel speed, with tool offset to aluminum to investigate the formation of intermetallic compounds（IMCs） in the banded structure（BS） zone and their effect on mechanical properties. Large quantities of IMCs, in the form of alternating bands of particles or lamellae, were found in the BS zone, where drastic material intermixing occurred during FSW. The BS microstructural characters in terms of the morphology of the bands and the quantity and distribution of IMC particles varied with TRS. All welds exhibited brittle fracture mode with their fracture paths propagating mainly in/along the IMCs in the BS. It is shown that these BS microstructural characters have significant effect on the mechanical properties of the joints. Suggestions on tailoring the BS microstructure were proposed for improving the strength of the BS zone and the final mechanical properties of the Al/Mg FSW joints.展开更多
Banded structure is a common harmful microstructure for low carbon microalloyed steel,which seriously shortens the service life of processed parts.In order to study the effect of oxide metallurgy on improving banded s...Banded structure is a common harmful microstructure for low carbon microalloyed steel,which seriously shortens the service life of processed parts.In order to study the effect of oxide metallurgy on improving banded structure,the Ti-Zr deoxidized low carbon microalloyed steel that can play the oxide metallurgical role of inclusion was chosen as the research object,and the inclusion characteristics,microstructure and transverse and longitudinal mechanical properties after hot rolling were analyzed.The results showed the inclusion number density increased in all experimental steels after hot rolling,and a large number of long strip inclusions with aspect ratio greater than 3 appeared along the rolling direction.In addition,after hot rolling,there were element segregation bands in the experimental steels,and granular bainite bands were formed in the element enrichment zone.However,the intragranular ferrite generated in the cooling process destroyed the continuity of granular bainite bands,so that the microstructure anisotropy indexes of experimental steels were small.The mechanical properties analysis showed that the anisotropy of performance was mainly reflected in plasticity and toughness in the experimental steels.Among them,the difference ratio of elongation,section shrinkage and impact energy of No.2 steel was 1.69%,3.87% and 1.69%,respectively,which were less than those of No.1 steel and No.3 steel.The anisotropy of microstructure and mechanical properties of No.2 steel that full played the role of oxide metallurgy were improved,and the banded structure control of low carbon microalloyed steel can be realized by oxide metallurgy technology.展开更多
At the end of May 2008,a massive bloom of macroalgae occurred in the western Yellow Sea off China and lasted for nearly two months,and annual blooms have occurred since then on. During bloom period,the surface-driftin...At the end of May 2008,a massive bloom of macroalgae occurred in the western Yellow Sea off China and lasted for nearly two months,and annual blooms have occurred since then on. During bloom period,the surface-drifting macroalgae have showed an interesting pattern dominated by a banded structure,and the distance between neighboring bands ranged from hundreds of meters to about 6 km with a peak at 1–1.5 km,which is an order of higher than the scale of Langmuir circulation of 50–100 m. In order to explain this new phenomenon,ocean current data obtained from a Doppler current profiler off Qingdao was used to implement stability analysis. By numerically solving the resulting differential Orr-Sommerfeld equation,the secondary circulation induced from the instability of the Emkan current was found to fit well with the observed spatial scale of the surface-drifting macroalgae’s banded structure. As the wind driven Emkan current exist universally in the global ocean,it is reasonable to conclude that the banded structure with kilometers distance between adjoining bands is ubiquitous. We found a new circulation in the upper ocean which is important for exchange of energy,materials and gas between the upper ocean and subsurface layer.展开更多
This work is intended to solve the least squares semidefinite program with a banded structure. A limited memory BFGS method is presented to solve this structured program of high dimension.In the algorithm, the inverse...This work is intended to solve the least squares semidefinite program with a banded structure. A limited memory BFGS method is presented to solve this structured program of high dimension.In the algorithm, the inverse power iteration and orthogonal iteration are employed to calculate partial eigenvectors instead of full decomposition of n × n matrices. One key feature of the algorithm is that it is proved to be globally convergent under inexact gradient information. Preliminary numerical results indicate that the proposed algorithm is comparable with the inexact smoothing Newton method on some large instances of the structured problem.展开更多
Fe-based superconductors represent a fascinating class of materials,extensively studied for their complex interplay of superconductivity,magnetism,spin density waves,and nematicity,along with the interactions among th...Fe-based superconductors represent a fascinating class of materials,extensively studied for their complex interplay of superconductivity,magnetism,spin density waves,and nematicity,along with the interactions among these orders.An intriguing yet unexplained phenomenon observed in Fe-based superconductors is the emergence of superconductivity below 25K in the non-superconducting parent compound SrFe_(2)As_(2)following exposure to water at its surface.In this study,we employed in situ angle-resolved photoemission spectroscopy and low-energy electron diffraction to meticulously examine the electronic structure evolution of SrFe_(2)As_(2)upon in situ water dosing.Our findings indicate that water dosing markedly attenuates the spin density wave phase and surface Sr reconstruction while preserving the nematic order in SrFe_(2)As_(2).Furthermore,we detected an enhancement in the spectral weight of bands near the Fermi level.Our observations highlight the critical role of the intricate interplay among various orders induced by water dosing,which effectively modifies the band structure and favors the emergence of superconductivity in SrFe_(2)As_(2).展开更多
Photoelectrocatalytic(PEC)seawater splitting as a green and sustainable route to harvest hydrogen is attractive yet hampered by low activity of photoanodes and unexpected high selectivity to the corrosive and toxic ch...Photoelectrocatalytic(PEC)seawater splitting as a green and sustainable route to harvest hydrogen is attractive yet hampered by low activity of photoanodes and unexpected high selectivity to the corrosive and toxic chlorine.Especially,it is full of challenges to unveil the key factors influencing the selectivity of such complex PEC processes.Herein,by regulating the energy band and surface structure of the anatase TiO_(2) nanotube array photoanode via nitrogen-doping,the seawater PEC oxidation shifts from Cl^(-)oxidation reaction(ClOR)dominant on the TiO_(2) photoanode(61.6%)to oxygen evolution reaction(OER)dominant on the N-TiO_(2) photoanode(62.9%).Comprehensive investigations including operando photoelectrochemical FTIR and DFT calculations unveil that the asymmetric hydrogen-bonding water at the N-TiO_(2) electrode/electrolyte interface enriches under illumination,facilitating proton transfer and moderate adsorption strength of oxygen-intermediates,which lowers the energy barrier for the OER yet elevates the energy barrier for the ClOR,resulting to a promoted selectivity towards the OER.The work sheds light on the underlying mechanism of the PEC water oxidation processes,and highlights the crucial role of interfacial water on the PEC selectivity,which could be regulated by controlling the energy band and the surface structure of semiconductors.展开更多
The electronic structure,elasticity,and magnetic properties of the Mn_(2)XIn(X=Fe,Co)full-Heusler compounds are comprehensively investigated via first-principles calculations.The calculated elastic constants indicate ...The electronic structure,elasticity,and magnetic properties of the Mn_(2)XIn(X=Fe,Co)full-Heusler compounds are comprehensively investigated via first-principles calculations.The calculated elastic constants indicate that both Mn_(2)FeIn and Mn_(2)Co In possess ductility.At the optimal lattice constants,the magnetic moments are found to be 1.40μB/f.u.for Mn_(2)FeIn and 1.69μB/f.u.for Mn_(2)CoIn.Under the biaxial strain ranging from-2%to 5%,Mn_(2)FeIn demonstrates a remarkable variation in the spin polarization,spanning from-2%to 74%,positioning it as a promising candidate for applications in spintronic devices.Analysis of the electronic structure reveals that the change in spin polarization under strain is due to the shift of the spin-down states at the Fermi surface.Additionally,under biaxial strain,the magnetic anisotropy of Mn_(2)FeIn undergoes a transition of easy-axis direction.Utilizing second-order perturbation theory and electronic structure analysis,the variation in magnetic anisotropy with strain can be attributed to changes of d-orbital states near the Fermi surface.展开更多
Photoelectrochemical water oxidation(PEC-WO)as a green and sustainable route to produce H_(2)O_(2)has attracted extensive attentions.However,water oxidation to H_(2)O_(2)via a 2e^(-) pathway is thermodynamically more ...Photoelectrochemical water oxidation(PEC-WO)as a green and sustainable route to produce H_(2)O_(2)has attracted extensive attentions.However,water oxidation to H_(2)O_(2)via a 2e^(-) pathway is thermodynamically more difficult than to O_(2)via a 4e^(-)pathway.Herein,with a series of BiVO_(4)-based photoanodes,the decisive factors determining the PEC activity and selectivity are elucidated,combining a comprehensive experimental and theoretical investigations.It is discovered that the ZnO/BiVO_(4)photoanode(ZnO/BVO)forms a Type-Ⅱheterojunction in energy level alignment.The accelerated photogenerated charge separation/transfer dynamics generates denser surface holes and higher surface photovoltage.Therefore,the activity of water oxidation reaction is promoted.The selectivity of PEC-WO to H_(2)O_(2)is found to be potential-dependent,i.e.,at the lower potentials(PEC-dominated),surface hole density determines the selectivity;and at the higher potentials(electrochemical-dominated),surface reaction barriers govern the selectivity.For the ZnO/BVO heterojunction photoanode,the higher surface hole density facilitates the generation of OH·and the subsequent OH·/OH·coupling to form H_(2)O_(2),thus rising up with potentials;at the higher potentials,the 2-electron pathway barrier over ZnO/BVO surface is lower than over BVO surface,which benefits from the electronic structure regulation by the underlying ZnO alleviating the over-strong adsorption of^(*)OH on BVO,thus,the two-electron pathway to produce H_(2)O_(2)is more favored than on BVO surface.This work highlights the crucial role of band energy structure of semiconductors on both PEC reaction activity and selectivity,and the knowledge gained is expected to be extended to other photoeletrochemical reactions.展开更多
Directional solidification experiments on Pb-Bi peritectic alloys were carried out at very low growth rate （v=0.5 μm/s） and high temperature gradient （G=35 K/mm） in an improved Bridgman furnace. The banding struc...Directional solidification experiments on Pb-Bi peritectic alloys were carried out at very low growth rate （v=0.5 μm/s） and high temperature gradient （G=35 K/mm） in an improved Bridgman furnace. The banding structures were observed in both hypoperitectic and hyperperitectic compositions （Pb-xBi, x=26%, 28%, 30% and 34%）. Tree-like primary α phase in the center of the sample surrounded by the peritectic β phase matrix was also observed, resulting from the melt convection. The banding microstructure, however, is found to be transient after the tree-like structure and only the peritectic phase forms after a few bands. Composition variations in the banding structure are measured to determine the nucleation undercooling for both α and β phases. In a finite length sample, convection is shown to lead only to the transient formation of bands. In this transient banding regime, only a few bands with a variable width are formed, and this transient banding process can occur over a wide range of compositions inside the two-phase peritectic region.展开更多
The effect of sintering dispersed and bulk,low molecular weight(M_n=50,000 Da),nano-emulsionpolytetrafluoroethylene(PTFE)particles near their melting point is described.With the nascent particles consisting of ca.75 n...The effect of sintering dispersed and bulk,low molecular weight(M_n=50,000 Da),nano-emulsionpolytetrafluoroethylene(PTFE)particles near their melting point is described.With the nascent particles consisting of ca.75 nm diameter,hexagonal,single crystals,sintering at,e.g.,350℃,results,initially,in merger of neighboring particles,followed by individual molecular motion on the substrate and the formation of folded chain,lamellar single crystals andspherulites,and on-edge ribbons.It is suggested these structures develop,with time,in the mesomorphic“melt”.Sintering ofthe bulk resin yields extended chain,band structures,as well as folded chain lamellae;end-surface to end-surface merger,possibly by end-to-end polymerization,occurs with increasing time.展开更多
Floquet engineering provides a powerful and flexible method for modifying the band structures of quantum materials.While circularly polarized light has been shown to convert curved nodal lines in three-dimensional sem...Floquet engineering provides a powerful and flexible method for modifying the band structures of quantum materials.While circularly polarized light has been shown to convert curved nodal lines in three-dimensional semimetals into Weyl points,such a transformation is forbidden for an isolated straight nodal line.In this work,we uncover a dramatic shift in this paradigm when multiple straight nodal lines intersect.We observe that circularly polarized light not only gaps them into Weyl points but also induces unprecedented surface-state Fermi arcs that extend across the entire surface Brillouin zone and form a linked topological structure.These findings advance our fundamental understanding of light-driven transitions in topological semimetals and unveil a unique Weyl semimetal phase defined by linked Fermi arcs.We discuss potential exotic phenomena arising from this phase,applications of our predictions to spin-split antiferromagnets,and the extension of this Weyl semimetal phase to classical systems.展开更多
Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated （i...Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated （i.e. V-N and Cr-C） and non-compensated （i.e. V-C and Cr-N） codoped anatase TiO2 by performing extensive density functional theory calculations. Theoretical results show that oxygen vacancy prefers to the neighboring site of metal dopant （i.e. V or Cr atom）. After introduction of oxygen vacancy, the unoccupied impurity bands located within band gap of these codoped TiO2 will be filled with electrons, and the posi- tion of conduction band offset does not change obviously, which result in the reduction of photoinduced carrier recombination and the good performance for hydrogen production via water splitting. Moreover, we find that oxygen vacancy is easily introduced in V-N codoped TiO2 under O-poor condition. These theoretical insights are helpful for designing codoped TiO2 with high photoelectrochemical performance.展开更多
This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that th...This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of im-purity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of im-purity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing.展开更多
Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of...Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of TMPs.Herein,a novel method for synthesizing CoP nanoparticles encapsu-lated in a rich-defect carbon shell(CoP/DCS)is developed through the self-assembly of modified polycyclic aromatic molecules.The graft and removal of high-activity C-N bonds of aromatic molecules render the controllable design of crystallite defects of carbon shell.The density functional theory calculation indicates that the carbon defects with unpaired electrons could effectively tailor the band structure of CoP.Benefiting from the improved activity and corrosion resistance,the CoP/DCS delivers outstanding difunctional hydrogen evolution reaction(88 mV)and oxygen evolution reaction(251 mV)performances at 10 mA cm^(−2)current density.Furthermore,the coupled water electrolyzer with CoP/DCS as both the cathode and anode presents ultralow cell voltages of 1.49 V to achieve 10 mA cm^(−2)with long-time stability.This strategy to improve TMPs electrocatalyst with rich-DCS and heterogeneous structure will inspire the design of other transition metal compound electrocatalysts for water splitting.展开更多
Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthe...Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthesis of perovskite nanostructures have been made towards potential device applications.The engineering of their band structures holds great promise in the rational tuning of the electronic and optical properties of perovskite nanostructures,which is one of the keys to achieving efficient and multifunctional optoelectronic devices.In this article,we summarize recent advances in band structure engineering of perovskite nanostructures.A survey of bandgap engineering of nanostructured perovskites is firstly presented from the aspects of dimensionality tailoring,compositional substitution,phase segregation and transition,as well as strain and pressure stimuli.The strategies of electronic doping are then reviewed,including defect-induced self-doping,inorganic or organic molecules-based chemical doping,and modification by metal ions or nanostructures.Based on the bandgap engineering and electronic doping,discussions on engineering energy band alignments in perovskite nanostructures are provided for building high-performance perovskite p-n junctions and heterostructures.At last,we provide our perspectives in engineering band structures of perovskite nanostructures towards future low-energy optoelectronics technologies.展开更多
A multiple monopole （or multipole） method based on the generalized mul- tipole technique （GMT） is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed o...A multiple monopole （or multipole） method based on the generalized mul- tipole technique （GMT） is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed of arbitrarily shaped cylinders embedded in a host medium. In order to find the eigenvalues of the problem, besides the sources used to expand the wave field, an extra monopole source is introduced which acts as the external excitation. By varying the frequency of the excitation, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and sweeping the boundary of the irreducible first Brillouin zone, the band structure is obtained. Some numerical examples are presented to validate the proposed method.展开更多
A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-cryst...A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137（8）, b = 8.1211（7）, c = 10.3858（8） A, V = 844.60（1） A^3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm^3, μ = 33.791 mm^-1, F（000） = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I 〉 2σ（I）. The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional （1D） [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds （3.345A） to form a three-dimensional （3D） structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory （DFT） method indicate that Sm3In5 is metallic.展开更多
A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoicbiometric ratio in a welded tantalum tube at high temperature. Its crystal structur...A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoicbiometric ratio in a welded tantalum tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. EuaSn5 crystallizes in orthorhombic, space group Cmcm with a = 10.466（11）, b = 8,445（8）, c = 10.662（12）/k, V = 942.4（17）A^3, Z = 4, Mr = 1049.33, De= 7.396 g/cm^3, ,μ = 32.578 mm^-1, F（000） = 1756, the final R = 0.0236 and wR = 0.0472 for 535 observed reflections with I 〉 2σ（I）. Its structure belongs to the modified Pu3Pd5 type. It is isostructural with SraSn5 and Ba3Sn5, featuring [Sn5] square pyramidal clusters described as “arachno” according to the Wade-Mingos electron counting rules. The europium cations are located at the voids between the square pyramidal clusters. Results of the extended Htickel band structure calculations indicate that Eu3Sn5 is metallic.展开更多
The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including part...The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.展开更多
文摘The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission electron microscope, and electron probe microanalyzer, the segregation characteristics of alloying elements in cast billet and their relationship with hot-rolled plate banded structure were revealed.The formation causes of an abnormal banded structure and the elimination methods were analyzed.Results indicate the serious positive segregation of C, Cr, and Mn alloy elements in the billet.Even distribution of Cr/Mn elements could not be achieved after 10 h of heat preservation at 1200℃, and the spacing of the element aggregation area increased, but the segregation index of alloy elements decreased.Obvious alloying element segregation characteristics are present in the banded structure of the hot-rolled plate.This distinct white band is composed of martensitic phases.The formation of this abnormal pearlite–martensite banded structure is due to the interaction between the undercooled austenite transformation behavior of hot-rolled metal and the segregation of its alloying elements.Under the air cooling after rolling, controlling the segregation index of alloy elements can reduce or eliminate the abnormal banded structure.
基金supported by the National Natural Science Foundation of China(Grant No.51204108)the National Research Foundation for Doctoral Program of Higher Education of China(Grant No.20120073120120)+1 种基金the Shanghai Committee of Science and Technology(Grant No.11ZR1418100)the Research Foundation of Shanghai Academy of Spaceflight Technology-Shanghai Jiao Tong University Joint Research Center for Advanced Spaceflight Technology(Grant No.USCAST2012-12)
文摘Dissimilar friction stir welding（FSW） between aluminum and magnesium alloy was performed, using various tool rotational speed（TRS） at a ？xed travel speed, with tool offset to aluminum to investigate the formation of intermetallic compounds（IMCs） in the banded structure（BS） zone and their effect on mechanical properties. Large quantities of IMCs, in the form of alternating bands of particles or lamellae, were found in the BS zone, where drastic material intermixing occurred during FSW. The BS microstructural characters in terms of the morphology of the bands and the quantity and distribution of IMC particles varied with TRS. All welds exhibited brittle fracture mode with their fracture paths propagating mainly in/along the IMCs in the BS. It is shown that these BS microstructural characters have significant effect on the mechanical properties of the joints. Suggestions on tailoring the BS microstructure were proposed for improving the strength of the BS zone and the final mechanical properties of the Al/Mg FSW joints.
基金supported by the Shaanxi Natural Science Basic Research Program(No.2023-JC-QN-0376)the National Natural Science Foundation of China(Nos.52074207 and 51874081).
文摘Banded structure is a common harmful microstructure for low carbon microalloyed steel,which seriously shortens the service life of processed parts.In order to study the effect of oxide metallurgy on improving banded structure,the Ti-Zr deoxidized low carbon microalloyed steel that can play the oxide metallurgical role of inclusion was chosen as the research object,and the inclusion characteristics,microstructure and transverse and longitudinal mechanical properties after hot rolling were analyzed.The results showed the inclusion number density increased in all experimental steels after hot rolling,and a large number of long strip inclusions with aspect ratio greater than 3 appeared along the rolling direction.In addition,after hot rolling,there were element segregation bands in the experimental steels,and granular bainite bands were formed in the element enrichment zone.However,the intragranular ferrite generated in the cooling process destroyed the continuity of granular bainite bands,so that the microstructure anisotropy indexes of experimental steels were small.The mechanical properties analysis showed that the anisotropy of performance was mainly reflected in plasticity and toughness in the experimental steels.Among them,the difference ratio of elongation,section shrinkage and impact energy of No.2 steel was 1.69%,3.87% and 1.69%,respectively,which were less than those of No.1 steel and No.3 steel.The anisotropy of microstructure and mechanical properties of No.2 steel that full played the role of oxide metallurgy were improved,and the banded structure control of low carbon microalloyed steel can be realized by oxide metallurgy technology.
基金The National Natural Science Foundation of China under contract No.41821004the National Program on Global Change and Air-Sea Interaction under contract No.GASI-IPOVAI-05.
文摘At the end of May 2008,a massive bloom of macroalgae occurred in the western Yellow Sea off China and lasted for nearly two months,and annual blooms have occurred since then on. During bloom period,the surface-drifting macroalgae have showed an interesting pattern dominated by a banded structure,and the distance between neighboring bands ranged from hundreds of meters to about 6 km with a peak at 1–1.5 km,which is an order of higher than the scale of Langmuir circulation of 50–100 m. In order to explain this new phenomenon,ocean current data obtained from a Doppler current profiler off Qingdao was used to implement stability analysis. By numerically solving the resulting differential Orr-Sommerfeld equation,the secondary circulation induced from the instability of the Emkan current was found to fit well with the observed spatial scale of the surface-drifting macroalgae’s banded structure. As the wind driven Emkan current exist universally in the global ocean,it is reasonable to conclude that the banded structure with kilometers distance between adjoining bands is ubiquitous. We found a new circulation in the upper ocean which is important for exchange of energy,materials and gas between the upper ocean and subsurface layer.
基金supported by the National Natural Science Foundation of China under Grant No.11601318。
文摘This work is intended to solve the least squares semidefinite program with a banded structure. A limited memory BFGS method is presented to solve this structured program of high dimension.In the algorithm, the inverse power iteration and orthogonal iteration are employed to calculate partial eigenvectors instead of full decomposition of n × n matrices. One key feature of the algorithm is that it is proved to be globally convergent under inexact gradient information. Preliminary numerical results indicate that the proposed algorithm is comparable with the inexact smoothing Newton method on some large instances of the structured problem.
基金supported by the National Nature Science Foundation of China[Grant Nos.92365204 and 12274298(Z.K.Liu)]the National Key R&D program of China[Grant No.2022YFA1604400/03(Z.K.Liu)]Zhangjiang Laboratory(Y.M.Zhang).The authors thank BL02B at the Shanghai Synchrotron Radiation Facility supported by the National Natural Science Foundation of China(Contract No.11227902).
文摘Fe-based superconductors represent a fascinating class of materials,extensively studied for their complex interplay of superconductivity,magnetism,spin density waves,and nematicity,along with the interactions among these orders.An intriguing yet unexplained phenomenon observed in Fe-based superconductors is the emergence of superconductivity below 25K in the non-superconducting parent compound SrFe_(2)As_(2)following exposure to water at its surface.In this study,we employed in situ angle-resolved photoemission spectroscopy and low-energy electron diffraction to meticulously examine the electronic structure evolution of SrFe_(2)As_(2)upon in situ water dosing.Our findings indicate that water dosing markedly attenuates the spin density wave phase and surface Sr reconstruction while preserving the nematic order in SrFe_(2)As_(2).Furthermore,we detected an enhancement in the spectral weight of bands near the Fermi level.Our observations highlight the critical role of the intricate interplay among various orders induced by water dosing,which effectively modifies the band structure and favors the emergence of superconductivity in SrFe_(2)As_(2).
文摘Photoelectrocatalytic(PEC)seawater splitting as a green and sustainable route to harvest hydrogen is attractive yet hampered by low activity of photoanodes and unexpected high selectivity to the corrosive and toxic chlorine.Especially,it is full of challenges to unveil the key factors influencing the selectivity of such complex PEC processes.Herein,by regulating the energy band and surface structure of the anatase TiO_(2) nanotube array photoanode via nitrogen-doping,the seawater PEC oxidation shifts from Cl^(-)oxidation reaction(ClOR)dominant on the TiO_(2) photoanode(61.6%)to oxygen evolution reaction(OER)dominant on the N-TiO_(2) photoanode(62.9%).Comprehensive investigations including operando photoelectrochemical FTIR and DFT calculations unveil that the asymmetric hydrogen-bonding water at the N-TiO_(2) electrode/electrolyte interface enriches under illumination,facilitating proton transfer and moderate adsorption strength of oxygen-intermediates,which lowers the energy barrier for the OER yet elevates the energy barrier for the ClOR,resulting to a promoted selectivity towards the OER.The work sheds light on the underlying mechanism of the PEC water oxidation processes,and highlights the crucial role of interfacial water on the PEC selectivity,which could be regulated by controlling the energy band and the surface structure of semiconductors.
基金Project supported by the Fundamental Research Funds for the Provincial Universities of Zhejiang Province,China(Grant No.GK229909299001-05)Zhejiang Provincial Public Welfare Projects of China(Grant No.LGG22F030017)。
文摘The electronic structure,elasticity,and magnetic properties of the Mn_(2)XIn(X=Fe,Co)full-Heusler compounds are comprehensively investigated via first-principles calculations.The calculated elastic constants indicate that both Mn_(2)FeIn and Mn_(2)Co In possess ductility.At the optimal lattice constants,the magnetic moments are found to be 1.40μB/f.u.for Mn_(2)FeIn and 1.69μB/f.u.for Mn_(2)CoIn.Under the biaxial strain ranging from-2%to 5%,Mn_(2)FeIn demonstrates a remarkable variation in the spin polarization,spanning from-2%to 74%,positioning it as a promising candidate for applications in spintronic devices.Analysis of the electronic structure reveals that the change in spin polarization under strain is due to the shift of the spin-down states at the Fermi surface.Additionally,under biaxial strain,the magnetic anisotropy of Mn_(2)FeIn undergoes a transition of easy-axis direction.Utilizing second-order perturbation theory and electronic structure analysis,the variation in magnetic anisotropy with strain can be attributed to changes of d-orbital states near the Fermi surface.
基金financially supported by the National Natural Science Foundation of China(22478211,22179067,22372017)the Major Fundamental Research Program of Natural Science Foundation of Shandong Province(ZR2022ZD10)。
文摘Photoelectrochemical water oxidation(PEC-WO)as a green and sustainable route to produce H_(2)O_(2)has attracted extensive attentions.However,water oxidation to H_(2)O_(2)via a 2e^(-) pathway is thermodynamically more difficult than to O_(2)via a 4e^(-)pathway.Herein,with a series of BiVO_(4)-based photoanodes,the decisive factors determining the PEC activity and selectivity are elucidated,combining a comprehensive experimental and theoretical investigations.It is discovered that the ZnO/BiVO_(4)photoanode(ZnO/BVO)forms a Type-Ⅱheterojunction in energy level alignment.The accelerated photogenerated charge separation/transfer dynamics generates denser surface holes and higher surface photovoltage.Therefore,the activity of water oxidation reaction is promoted.The selectivity of PEC-WO to H_(2)O_(2)is found to be potential-dependent,i.e.,at the lower potentials(PEC-dominated),surface hole density determines the selectivity;and at the higher potentials(electrochemical-dominated),surface reaction barriers govern the selectivity.For the ZnO/BVO heterojunction photoanode,the higher surface hole density facilitates the generation of OH·and the subsequent OH·/OH·coupling to form H_(2)O_(2),thus rising up with potentials;at the higher potentials,the 2-electron pathway barrier over ZnO/BVO surface is lower than over BVO surface,which benefits from the electronic structure regulation by the underlying ZnO alleviating the over-strong adsorption of^(*)OH on BVO,thus,the two-electron pathway to produce H_(2)O_(2)is more favored than on BVO surface.This work highlights the crucial role of band energy structure of semiconductors on both PEC reaction activity and selectivity,and the knowledge gained is expected to be extended to other photoeletrochemical reactions.
基金Project (20110491492) supported by the China Postdoctoral Science FoundationProject (20114BAB216017) supported by the Natural Science Foundation of Jiangxi Province, ChinaProject (GJJ12035) supported by the Science Foundation of the Educational Department of Jiangxi Province, China
文摘Directional solidification experiments on Pb-Bi peritectic alloys were carried out at very low growth rate （v=0.5 μm/s） and high temperature gradient （G=35 K/mm） in an improved Bridgman furnace. The banding structures were observed in both hypoperitectic and hyperperitectic compositions （Pb-xBi, x=26%, 28%, 30% and 34%）. Tree-like primary α phase in the center of the sample surrounded by the peritectic β phase matrix was also observed, resulting from the melt convection. The banding microstructure, however, is found to be transient after the tree-like structure and only the peritectic phase forms after a few bands. Composition variations in the banding structure are measured to determine the nucleation undercooling for both α and β phases. In a finite length sample, convection is shown to lead only to the transient formation of bands. In this transient banding regime, only a few bands with a variable width are formed, and this transient banding process can occur over a wide range of compositions inside the two-phase peritectic region.
文摘The effect of sintering dispersed and bulk,low molecular weight(M_n=50,000 Da),nano-emulsionpolytetrafluoroethylene(PTFE)particles near their melting point is described.With the nascent particles consisting of ca.75 nm diameter,hexagonal,single crystals,sintering at,e.g.,350℃,results,initially,in merger of neighboring particles,followed by individual molecular motion on the substrate and the formation of folded chain,lamellar single crystals andspherulites,and on-edge ribbons.It is suggested these structures develop,with time,in the mesomorphic“melt”.Sintering ofthe bulk resin yields extended chain,band structures,as well as folded chain lamellae;end-surface to end-surface merger,possibly by end-to-end polymerization,occurs with increasing time.
基金supported by the National Natural Science Foundation of China (Grant No.12174455)Guangdong Basic and Applied Basic Research Foundation (Grant No.2023B1515040023)。
文摘Floquet engineering provides a powerful and flexible method for modifying the band structures of quantum materials.While circularly polarized light has been shown to convert curved nodal lines in three-dimensional semimetals into Weyl points,such a transformation is forbidden for an isolated straight nodal line.In this work,we uncover a dramatic shift in this paradigm when multiple straight nodal lines intersect.We observe that circularly polarized light not only gaps them into Weyl points but also induces unprecedented surface-state Fermi arcs that extend across the entire surface Brillouin zone and form a linked topological structure.These findings advance our fundamental understanding of light-driven transitions in topological semimetals and unveil a unique Weyl semimetal phase defined by linked Fermi arcs.We discuss potential exotic phenomena arising from this phase,applications of our predictions to spin-split antiferromagnets,and the extension of this Weyl semimetal phase to classical systems.
基金This work was supported by the National Natural Sci- ence Foundation of China （No.11034006, No.21273208, and No.21473168）, the Anhui Provincial Natural Sci- ence Foundation （No.1408085QB26）, the hmdamental Research Funds for the Central Universities, the China Postdoctoral Science Foundation （No.2012M511409）, and the Supercomputing Center of Chinese Academy of Sciences, Shanghai and USTC Supercomputer Cen- ters.
文摘Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated （i.e. V-N and Cr-C） and non-compensated （i.e. V-C and Cr-N） codoped anatase TiO2 by performing extensive density functional theory calculations. Theoretical results show that oxygen vacancy prefers to the neighboring site of metal dopant （i.e. V or Cr atom）. After introduction of oxygen vacancy, the unoccupied impurity bands located within band gap of these codoped TiO2 will be filled with electrons, and the posi- tion of conduction band offset does not change obviously, which result in the reduction of photoinduced carrier recombination and the good performance for hydrogen production via water splitting. Moreover, we find that oxygen vacancy is easily introduced in V-N codoped TiO2 under O-poor condition. These theoretical insights are helpful for designing codoped TiO2 with high photoelectrochemical performance.
基金Project (No. 2004AA32G040) supported by the Hi-Tech Researchand Development Program (863) of China
文摘This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of im-purity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of im-purity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing.
基金Youth Innovation Promotion Association of the Chinese Academy of Sciences,Grant/Award Number:2021174National Natural Science Foundation of China,Grant/Award Number:51902326Natural Science Foundation of Shanxi Province,Grant/Award Numbers:201901D211588,20210302124421。
文摘Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of TMPs.Herein,a novel method for synthesizing CoP nanoparticles encapsu-lated in a rich-defect carbon shell(CoP/DCS)is developed through the self-assembly of modified polycyclic aromatic molecules.The graft and removal of high-activity C-N bonds of aromatic molecules render the controllable design of crystallite defects of carbon shell.The density functional theory calculation indicates that the carbon defects with unpaired electrons could effectively tailor the band structure of CoP.Benefiting from the improved activity and corrosion resistance,the CoP/DCS delivers outstanding difunctional hydrogen evolution reaction(88 mV)and oxygen evolution reaction(251 mV)performances at 10 mA cm^(−2)current density.Furthermore,the coupled water electrolyzer with CoP/DCS as both the cathode and anode presents ultralow cell voltages of 1.49 V to achieve 10 mA cm^(−2)with long-time stability.This strategy to improve TMPs electrocatalyst with rich-DCS and heterogeneous structure will inspire the design of other transition metal compound electrocatalysts for water splitting.
基金support from Australian Research Council (ARC, FT150100450, IH150100006 and CE170100039)support from the MCATM and the FLEET+1 种基金the support from Shenzhen Nanshan District Pilotage Team Program (LHTD20170006)support from Guangzhou Science and Technology Program (Grant No. 201804010322)
文摘Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthesis of perovskite nanostructures have been made towards potential device applications.The engineering of their band structures holds great promise in the rational tuning of the electronic and optical properties of perovskite nanostructures,which is one of the keys to achieving efficient and multifunctional optoelectronic devices.In this article,we summarize recent advances in band structure engineering of perovskite nanostructures.A survey of bandgap engineering of nanostructured perovskites is firstly presented from the aspects of dimensionality tailoring,compositional substitution,phase segregation and transition,as well as strain and pressure stimuli.The strategies of electronic doping are then reviewed,including defect-induced self-doping,inorganic or organic molecules-based chemical doping,and modification by metal ions or nanostructures.Based on the bandgap engineering and electronic doping,discussions on engineering energy band alignments in perovskite nanostructures are provided for building high-performance perovskite p-n junctions and heterostructures.At last,we provide our perspectives in engineering band structures of perovskite nanostructures towards future low-energy optoelectronics technologies.
基金supported by the National Natural Science Foundation of China(Nos.51178037 and10632020)the German Research Foundation(DFG)(Nos.ZH 15/11-1 and ZH 15/16-1)+1 种基金the International Bureau of the German Federal Ministry of Education and Research(BMBF)(No.CHN11/045)the National Basic Research Program of China(No.2010CB732104)
文摘A multiple monopole （or multipole） method based on the generalized mul- tipole technique （GMT） is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed of arbitrarily shaped cylinders embedded in a host medium. In order to find the eigenvalues of the problem, besides the sources used to expand the wave field, an extra monopole source is introduced which acts as the external excitation. By varying the frequency of the excitation, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and sweeping the boundary of the irreducible first Brillouin zone, the band structure is obtained. Some numerical examples are presented to validate the proposed method.
基金supported by the Youth Science Foundation of Jining University (2009QNKJ07 and 2009QNKJ04)
文摘A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137（8）, b = 8.1211（7）, c = 10.3858（8） A, V = 844.60（1） A^3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm^3, μ = 33.791 mm^-1, F（000） = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I 〉 2σ（I）. The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional （1D） [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds （3.345A） to form a three-dimensional （3D） structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory （DFT） method indicate that Sm3In5 is metallic.
基金National Natural Science Foundation of China (Nos. 20573113 and 20521101) NSF of Fujian Province (No. E0420003)
文摘A new polar intermetallic compound, Eu3Sn5, has been synthesized by solid-state reaction of the corresponding pure elements in a stoicbiometric ratio in a welded tantalum tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. EuaSn5 crystallizes in orthorhombic, space group Cmcm with a = 10.466（11）, b = 8,445（8）, c = 10.662（12）/k, V = 942.4（17）A^3, Z = 4, Mr = 1049.33, De= 7.396 g/cm^3, ,μ = 32.578 mm^-1, F（000） = 1756, the final R = 0.0236 and wR = 0.0472 for 535 observed reflections with I 〉 2σ（I）. Its structure belongs to the modified Pu3Pd5 type. It is isostructural with SraSn5 and Ba3Sn5, featuring [Sn5] square pyramidal clusters described as “arachno” according to the Wade-Mingos electron counting rules. The europium cations are located at the voids between the square pyramidal clusters. Results of the extended Htickel band structure calculations indicate that Eu3Sn5 is metallic.
基金supported by Gazi University Research Project Unit (05/2007/18)Hacettepe University (0701602005)
文摘The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.
