This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materi...This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.展开更多
Mechanical stability is critically essential in the design of thermoelectric devices.In this study,we employed first-principles calculations based on density functional theory to investigate the failure mechanisms at ...Mechanical stability is critically essential in the design of thermoelectric devices.In this study,we employed first-principles calculations based on density functional theory to investigate the failure mechanisms at the CoSb_(3)/Ni interface.Our findings reveal that the CoSb_(3)(100)/Ni(100)and CoSb_(3)(100)/Ni(111)_1 configurations are favorable interface structures.The ideal tensile strength of the CoSb_(3)/Ni interface is markedly lower than that of bulk CoSb_(3),which can be attributed to structural rearrangements near the interface that weaken the strength of the Co–Sb bonds.Interface failure occurs in CoSb_(3),where covalent Sb–Sb bonds exhibit a tendency to soften prior to the ionic Co–Sb bonds due to their comparatively lower rigidity.Consequently,the breakage of the Co–Sb bonds leads to interface failure.Structural failure at both single-layer Sb_CoSb_(3)(100)/Ni(100)and single-layer Sb_CoSb_(3)(100)/Ni(111)_1 interfaces results from ruptures in intermediate Co–Sb bonds in CoSb_(3),whereas failures at double-layer Sb_CoSb_(3)(100)/Ni(100)and double-layer Sb_CoSb_(3)(100)/Ni(111)_1 interfaces stem from fractures in the uppermost Co–Sb bonds.This behavior is primarily driven by atomic rearrangements near the single-layer Sb_CoSb_(3)interface,which promote bond formation between Sb–Ni and Co–Ni,thereby enhancing stability within the superstructure of CoSb_(3).This study will provide a theoretical basis for the interface design of thermoelectric devices.展开更多
As a typical sedimentary soft rock,mudstone has the characteristics of being easily softened and disintegrated under the effect of wetting and drying(WD).The first cycle of WD plays an important role in the entire WD ...As a typical sedimentary soft rock,mudstone has the characteristics of being easily softened and disintegrated under the effect of wetting and drying(WD).The first cycle of WD plays an important role in the entire WD cycles.X-ray micro-computed tomography(micro-CT)was used as a non-destructive tool to quantitatively analyze microstructural changes of the mudstone due to the first cycle of WD.The test results show that WD leads to an increase of pore volume and pore connectivity in the mudstone.The porosity and fractal dimension of each slice of mudstone not only increase in value,but also in fluctuation amplitude.The pattern of variation in the frequency distribution of the equivalent radii of connected,isolated pores and pore throats in mudstone under WD effect satisfies the Gaussian distribution.Under the effect of WD,pores and pore throats with relatively small sizes increase the most.The sphericity of the pores in mudstones is positively correlated with the pore radius.The WD effect transforms the originally angular and flat pores into round and regular pores.This paper can provide a reference for the study of the deterioration and catastrophic mechanisms of mudstone under wetting and drying cycles.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
Long-term responses of floating structures pose a great concern in their design phase. Existing approaches for addressing long-term extreme responses are extremely cumbersome for adoption. This work aims to develop an...Long-term responses of floating structures pose a great concern in their design phase. Existing approaches for addressing long-term extreme responses are extremely cumbersome for adoption. This work aims to develop an approach for the long-term extreme-response analysis of floating structures. A modified gradient-based retrieval algorithm in conjunction with the inverse first-order reliability method(IFORM) is proposed to enable the use of convolution models in long-term extreme analysis of structures with an analytical formula of response amplitude operator(RAO). The proposed algorithm ensures convergence stability and iteration accuracy and exhibits a higher computational efficiency than the traditional backtracking method. However, when the RAO of general offshore structures cannot be analytically expressed, the convolutional integration method fails to function properly. A numerical discretization approach is further proposed for offshore structures in the case when the analytical expression of the RAO is not feasible. Through iterative discretization of environmental contours(ECs) and RAOs, a detailed procedure is proposed to calculate the long-term response extremes of offshore structures. The validity and accuracy of the proposed approach are tested using a floating offshore wind turbine as a numerical example. The long-term extreme heave responses of various return periods are calculated via the IFORM in conjunction with a numerical discretization approach. The environmental data corresponding to N-year structural responses are located inside the ECs, which indicates that the selection of design points directly along the ECs yields conservative design results.展开更多
The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct...The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.展开更多
Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivi...Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient pressure.Despite the experimental im-plication,the electronic structure of LK-99 has not yet been studied.Here,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of Cu.Our results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume contraction.The band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat band.These two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O atoms.Interestingly,we observe four van Hove singularities on these two flat bands.Furthermore,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different elements.We find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than Ag.Our work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.展开更多
Currently,the Al_(2)O_(3)content in the high-alumina slag systems within blast furnaces is generally limited to 16wt%–18.5wt%,making it challenging to overcome this limitation.Unlike most studies that concentrated on...Currently,the Al_(2)O_(3)content in the high-alumina slag systems within blast furnaces is generally limited to 16wt%–18.5wt%,making it challenging to overcome this limitation.Unlike most studies that concentrated on managing the MgO/Al_(2)O_(3)ratio or basicity,this paper explored the effect of equimolar substitution of MgO for CaO on the viscosity and structure of a high-alumina CaO-MgO-Al_(2)O_(3)-SiO_(2)slag system,providing theoretical guidance and data to facilitate the application of high-alumina ores.The results revealed that the viscosity first decreased and then increased with higher MgO substitution,reaching a minimum at 15mol%MgO concentration.Fourier transform infrared spectroscopy(FTIR)results found that the depths of the troughs representing[SiO_(4)]tetrahedra,[AlO_(4)]tetrahedra,and Si-O-Al bending became progressively deeper with increased MgO substitution.Deconvolution of the Raman spectra showed that the average number of bridging oxygens per Si atom and the X_(Q^(3))/X_(Q^(2))(X_(Q^(i))is the molar fraction of Q^(i) unit,and i is the number of bridging oxygens in a[SiO_(4)]tetrahedral unit)ratio increased from 2.30 and 1.02 to 2.52 and 2.14,respectively,indicating a progressive polymerization of the silicate structure.X-ray photoelectron spectroscopy(XPS)results highlighted that non-bridging oxygen content decreased from 77.97mol% to 63.41mol% with increasing MgO concentration,whereas bridging oxygen and free oxygen contents increased.Structural analysis demonstrated a gradual increase in the polymerization degree of the tetrahedral structure with the increase in MgO substitution.However,bond strength is another important factor affecting the slag viscosity.The occurrence of a viscosity minimum can be attributed to the complex evolution of bond strengths of non-bridging oxygens generated during depolymerization of the[SiO_(4)]and[AlO_(4)]tetrahedral structures by CaO and MgO.展开更多
With vigorous developments in nanotechnology,the elaborate regulation of microstructure shows attractive potential in the design of electromagnetic wave absorbers.Herein,a hierarchical porous structure and composite h...With vigorous developments in nanotechnology,the elaborate regulation of microstructure shows attractive potential in the design of electromagnetic wave absorbers.Herein,a hierarchical porous structure and composite heterogeneous interface are constructed successfully to optimize the electromagnetic loss capacity.The macro–micro-synergistic graphene aerogel formed by the ice template‑assisted 3D printing strategy is cut by silicon carbide nanowires(SiC_(nws))grown in situ,while boron nitride(BN)interfacial structure is introduced on graphene nanoplates.The unique composite structure forces multiple scattering of incident EMWs,ensuring the combined effects of interfacial polarization,conduction networks,and magnetic-dielectric synergy.Therefore,the as-prepared composites present a minimum reflection loss value of−37.8 dB and a wide effective absorption bandwidth(EAB)of 9.2 GHz(from 8.8 to 18.0 GHz)at 2.5 mm.Besides,relying on the intrinsic high-temperature resistance of SiC_(nws) and BN,the EAB also remains above 5.0 GHz after annealing in air environment at 600℃ for 10 h.展开更多
The structures,mechanical properties and electronic structures of M metals(M=Ti,V,Cr,Mn and Fe)dopedβ-Si_(3)N_(4) were investigated by First-principles calculations within CASTEP.The calculated lattice parameters of...The structures,mechanical properties and electronic structures of M metals(M=Ti,V,Cr,Mn and Fe)dopedβ-Si_(3)N_(4) were investigated by First-principles calculations within CASTEP.The calculated lattice parameters ofβ-Si_(3)N_(4) were consistent with previous date.The cohesive energy and formation enthalpy show that initialβ-Si_(3)N_(4) has the highest structural stability.The calculated elastic constant and the Voigt-Reuss-Hill approximation indicate that elastic moduli ofβ-Si_(3)N_(4) are slightly reduced by M doping.Based on Poisson’s and Pugh’s ratio,β-Si_(3)N_(4) is a ductile material and the toughness ofβ-Si_(3)N_(4) increases with M doping,and Fe doping exhibited the best toughness.The results of density of states,charge distributions and overlapping populations indicate thatβ-Si_(3)N_(4) has the strong covalent and ionic bond strength between N and Si.展开更多
Brazing filler metals are widely applied,which serve as an industrial adhesive in the joining of dissimilar structures.With the continuous emergence of new structures and materials,the demand for novel brazing filler ...Brazing filler metals are widely applied,which serve as an industrial adhesive in the joining of dissimilar structures.With the continuous emergence of new structures and materials,the demand for novel brazing filler metals is ever-increasing.It is of great significance to investigate the optimized composition design methods and to establish systematic design guidelines for brazing filler metals.This study elucidated the fundamental rules for the composition design of brazing filler metals from a three-dimensional perspective encompassing the basic properties of applied brazing filler metals,formability and processability,and overall cost.The basic properties of brazing filler metals refer to their mechanical properties,physicochemical properties,electromagnetic properties,corrosion resistance,and the wettability and fluidity during brazing.The formability and processability of brazing filler metals include the processes of smelting and casting,extrusion,rolling,drawing and ring-making,as well as the processes of granulation,powder production,and the molding of amorphous and microcrystalline structures.The cost of brazing filler metals corresponds to the sum of materials value and manufacturing cost.Improving the comprehensive properties of brazing filler metals requires a comprehensive and systematic consideration of design indicators.Highlighting the unique characteristics of brazing filler metals should focus on relevant technical indicators.Binary or ternary eutectic structures can effectively enhance the flow spreading ability of brazing filler metals,and solid solution structures contribute to the formability.By employing the proposed design guidelines,typical Ag based,Cu based,Zn based brazing filler metals,and Sn based solders were designed and successfully applied in major scientific and engineering projects.展开更多
To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bisp...To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bispyridylanthrahydrazone(9,10‑PAH)were designed and synthesized.Utilizing 9‑PAH and 9,10‑PAH as promising anticancer ligands,their respective copper complexes,namely[Cu(L1)Cl_(2)]Cl(1)and{[Cu_(4)(μ_(2)‑Cl)_(3)Cl_(4)(9,10‑PAH)_(2)(DMSO)_(2)]Cl_(2)}_(n)(2),were subsequently synthesized,where the new ligand L1 is formed by coupling two 9‑PAH ligands in the coordination reaction.The chemical and crystal structures of 1 and 2 were elucidated by IR,MS,elemental analysis,and single‑crystal X‑ray diffraction.Complex 1 forms a mononuclear structure.L1 coordinates with Cu through its three N atoms,together with two Cl atoms,to form a five‑coordinated square pyramidal geometry.Complex 2 constitutes a polymeric structure,wherein each structural unit centrosymmetrically encompasses two five‑coordinated binuclear copper complexes(Cu1,Cu2)of 9,10‑PAH,with similar square pyramidal geometry.A chlorine atom(Cl_(2)),located at the symmetry center,bridges Cu1 and Cu1A to connect the two binuclear copper structures.Meanwhile,the two five‑coordinated Cu2 atoms symmetrically bridge the adjacent structural units via one coordinated Cl atom,respectively,thus forming a 1D chain‑like polymeric structure.In vitro anticancer activity assessments revealed that 1 and 2 showed significant cytotoxicity even higher than cisplatin.Specifically,the IC_(50)values of 2 against HeLa‑229 and SK‑OV‑3 cancer cell lines were determined to be(5.92±0.32)μmol·L^(-1)and(6.48±0.39)μmol·L^(-1),respectively.2 could also block the proliferation of HeLa‑229 cells in S phase and significantly induce cell apoptosis.In addition,fluorescence quenching competition experiments suggested that 2 might interact with DNA by an intercalative binding mode,offering insights into its underlying anticancer mechanism.CCDC:2388918,1;2388919,2.展开更多
As-forged WSTi6421 titanium alloy billet afterβannealing was investigated.Abnormally coarse grains larger than adjacent grains could be observed in the microstructures,forming abnormal grain structures with uneven si...As-forged WSTi6421 titanium alloy billet afterβannealing was investigated.Abnormally coarse grains larger than adjacent grains could be observed in the microstructures,forming abnormal grain structures with uneven size distribution.Through electron backscattered diffraction(EBSD),the forged microstructure at various locations of as-forged WSTi6421 titanium alloy billet was analyzed,revealing that the strength of theβphase cubic texture generated by forging significantly influences the grain size afterβannealing.Heat treatment experiments were conducted within the temperature range from T_(β)−50°C to T_(β)+10°C to observe the macro-and micro-morphologies.Results show that the cubic texture ofβphase caused by forging impacts the texture of the secondaryαphase,which subsequently influences theβphase formed during the post-βannealing process.Moreover,the pinning effect of the residual primaryαphase plays a crucial role in the growth ofβgrains during theβannealing process.EBSD analysis results suggest that the strength ofβphase with cubic texture formed during forging process impacts the orientation distribution differences ofβgrains afterβannealing.Additionally,the development of grains with large orientations within the cubic texture shows a certain degree of selectivity duringβannealing,which is affected by various factors,including the pinning effect of the primaryαphase,the strength of the matrix cubic texture,and the orientation relationship betweenβgrain and matrix.Comprehensively,the stronger the texture in a certain region,the less likely the large misoriented grains suffering secondary growth,thereby aggregating the difference in microstructure and grain orientation distribution across different regions afterβannealing.展开更多
Pore structure engineering has been acknowledged as suitable approach to creating active sites and en-hancing ion transport capabilities of hard carbon anodes.However,conventional porous carbon materials exhibit high ...Pore structure engineering has been acknowledged as suitable approach to creating active sites and en-hancing ion transport capabilities of hard carbon anodes.However,conventional porous carbon materials exhibit high BET and surface defects.Additionally,the sodium storage mechanism predominantly occurs in the slope region.This contradicts practical application requirements because the capacity of the plateau region is crucial for determining the actual capacity of batteries.In our work,we prepared a novel“core-shell”carbon framework(CNA1200).Introducingclosedporesand carboxylgroupsinto coal-basedcarbon materials to enhance its sodium storage performance.The closed pore structure dominates in the“core”structure,which is attributed to the timely removal of sodium hydroxide(NaOH)to prevent further for-mation of active carbon structure.The presence of closed pores is beneficial for increasing sodium ion storage in the low-voltage plateau region.And the“shell”structure originates from coal tar pitch,it not only uniformly connects hard carbon particles together to improve cycling stability,but is also rich in carboxyl groups to enhance the reversible sodium storage performance in slope region.CNA1200 has ex-cellent electrochemical performance,it exhibits a specific capacity of 335.2 mAh g^(−1)at a current density of 20 mA g^(−1)with ICE=51.53%.In addition,CNA1200 has outstanding cycling stability with a capac-ity retention of 91.8%even when cycling over 200 times.When CNA1200 is used as anode paired with Na_(3)V_(2)(PO_(4))_(3)cathode,it demonstrates a capacity of 109.54 mAh g^(−1)at 0.1 C and capacity retention of 94.64%at 0.5 C.This work provides valuable methods for regulating the structure of sodium-ion battery(SIBs)anode and enhances the potential for commercialization.展开更多
The rapid development of 5G communication technology and smart electronic and electrical equipment will inevitably lead to electromagnetic radiation pollution.Enriching heterointerface polarization relaxation through ...The rapid development of 5G communication technology and smart electronic and electrical equipment will inevitably lead to electromagnetic radiation pollution.Enriching heterointerface polarization relaxation through nanostructure design and interface modifica-tion has proven to be an effective strategy to obtain efficient electromagnetic wave absorption.Here,this work implements an innovative method that combines biomimetic honeycomb superstructure to constrain hierarchical porous heterostructure composed of Co/CoO nano-particles to improve the interfacial polarization intensity.The method effectively controlled the absorption efficiency of Co^(2+)through de-lignification modification of bamboo,and combined with the bionic carbon-based natural hierarchical porous structure to achieve uniform dispersion of nanoparticles,which is conducive to the in-depth construction of heterogeneous interfaces.In addition,the multiphase struc-ture brought about by high-temperature pyrolysis provides the best dielectric loss and impedance matching for the material.Therefore,the obtained bamboo-based Co/CoO multiphase composite showed excellent electromagnetic wave absorption performance,achieving excel-lent reflection loss(RL)of-79 dB and effective absorption band width of 4.12 GHz(6.84-10.96 GHz)at low load of 15wt%.Among them,the material’s optimal radar cross-section(RCS)reduction value can reach 31.9 dB·m^(2).This work provides a new approach to the micro-control and comprehensive optimization of macro-design of microwave absorbers,and offers new ideas for the high-value utiliza-tion of biomass materials.展开更多
In the present work,by virtue of the synergistic and independent effects of Janus structure,an asymmetric nickel-chain/multiwall carbon nanotube/polyimide(Ni/MWCNTs/PI)composite foam with absorption-dominated electrom...In the present work,by virtue of the synergistic and independent effects of Janus structure,an asymmetric nickel-chain/multiwall carbon nanotube/polyimide(Ni/MWCNTs/PI)composite foam with absorption-dominated electromagnetic interference(EMI)shielding and thermal insulation performances was successfully fabricated through an ordered casting and directional freeze-drying strategy.Water-soluble polyamic acid(PAA)was chosen to match the oriented freeze-drying method to acquire oriented pores,and the thermal imidization process from PAA to PI exactly eliminated the interface of the multilayered structure.By controlling the electro-magnetic gradient and propagation path of the incident microwaves in the MWCNT/PI and Ni/PI layers,the PI composite foam exhibited an efficient EMI SE of 55.8 dB in the X-band with extremely low reflection characteristics(R=0.22).The asymmetric conductive net-work also greatly preserved the thermal insulation properties of PI.The thermal conductivity(TC)of the Ni/MWCNT/PI composite foam was as low as 0.032 W/(m K).In addition,owing to the elimination of MWCNT/PI and Ni/PI interfaces during the thermal imidization process,the composite foam showed satisfactory compressive strength.The fabricated PI composite foam could provide reliable electromagnetic protection in complex applications and withstand high temperatures,which has great potential in cuttingedge applications such as advanced aircraft.展开更多
The stability and electrocatalytic efficiency of transition metal oxides for water splitting is determined by geometric and electronic structure,especially under high current densities.Herein,a newly designed lamella-...The stability and electrocatalytic efficiency of transition metal oxides for water splitting is determined by geometric and electronic structure,especially under high current densities.Herein,a newly designed lamella-heterostructured nanoporous CoFe/CoFe_(2)O_(4) and CeO_(2−x),in situ grown on nickel foam(NF),holds great promise as a high-efficient bifunctional electrocatalyst(named R-CoFe/Ce/NF)for water splitting.Experimental characterization verifies surface reconstruction from CoFe alloy/oxide to highly active CoFeOOH during in situ electrochemical polarization.By virtues of three-dimensional nanoporous architecture and abundant electroactive CoFeOOH/CeO_(2−x) heterostructure interfaces,the R-CoFe/Ce/NF electrode achieves low overpotentials for oxygen evolution(η_(10)=227 mV;η_(500)=450 mV)and hydrogen evolution(η_(10)=35 mV;η_(408)=560 mV)reactions with high normalized electrochemical active surface areas,respectively.Additionally,the alkaline full water splitting electrolyzer of R-CoFe/Ce/NF||R-CoFe/Ce/NF achieves a current density of 50 mA·cm^(−2) only at 1.75 V;the decline of activity is satisfactory after 100-h durability test at 300 mA·cm^(−2).Density functional theory also demonstrates that the electron can transfer from CeO_(2−x) by virtue of O atom to CoFeOOH at CoFeOOH/CeO_(2−x) heterointerfaces and enhancing the adsorption of reactant,thus optimizing electronic structure and Gibbs free energies for the improvement of the activity for water splitting.展开更多
The swelling behavior and stability in solid electrolyte interphase(SEI)have been proved to determine the battery cycle life.A high swollen,unstable SEI shows a high permeability to electrolyte,which results in the ra...The swelling behavior and stability in solid electrolyte interphase(SEI)have been proved to determine the battery cycle life.A high swollen,unstable SEI shows a high permeability to electrolyte,which results in the rapid battery performance degradation.Here,we customize two SEIs with different spatial structures(bilayer and mosaic)by simply regulating the proportion of additive fluoroethylene carbonate.Surprisingly,due to the uniform distribution of dense inorganic nano-crystals in the inner,the bilayer SEI exhibits low-swelling and excellent mechanical properties,so the undesirable side reactions of the electrolyte are effectively suppressed.In addition,we put forward the growth rate of swelling ratio(GSR)as a key indicator to reveal the swelling change in SEI.The GSR of bilayer SEI merely increases from1.73 to 3.16 after the 300th cycle,which enables the corresponding graphite‖Li battery to achieve longer cycle stability.The capacity retention is improved by 47.5% after 300 cycles at 0.5 C.The correlation among SEI spatial structure,swelling behavior,and battery performance provides a new direction for electrolyte optimization and interphase structure design of high energy density batteries.展开更多
Integrating a heterogeneous structure can significantly enhance the strength-ductility synergy of composites.However,the relationship between hetero-deformation induced(HDI)strain hardening and dislocation activity ca...Integrating a heterogeneous structure can significantly enhance the strength-ductility synergy of composites.However,the relationship between hetero-deformation induced(HDI)strain hardening and dislocation activity caused by heterogeneous structures in the magnesium matrix composite remains unclear.In this study,a dual-heterogeneous TiC/AZ61 composite exhibits significantly improved plastic elongation(PEL)by nearly one time compared to uniform FG composite,meanwhile maintaining a high strength(UTS:417 MPa).This is because more severe deformation inhomogeneity in heterogeneous structure leads to more geometrically necessary dislocations(GNDs)accumulation and stronger HDI stress,resulting in higher HDI hardening compared to FG and CG composites.During the early stage of plastic deformation,the pile-up types of GND in the FG zone and CG zone are significantly different.GNDs tend to form substructures in the FG zone instead of the CG zone.They only accumulate at grain boundaries of the CG region,thereby leading to obviously increased back stress in the CG region.In the late deformation stage,the elevated HDI stress activates the new〈c+a〉dislocations in the CG region,resulting in dislocation entanglements and even the formation of substructures,further driving the high hardening in the heterogeneous composite.However,For CG composite,〈c+a〉dislocations are not activated even under large plastic strains,and only〈a〉dislocations pile up at grain boundaries and twin boundaries.Our work provides an in-depth understanding of dislocation variation and HDI hardening in heterogeneous magnesium-based composites.展开更多
Understanding the evolution of microstructures in nuclear fuels under high-burn-up conditions is critical for extending fuel refueling cycles and enhancing nuclear reactor safety.In this study,a phase-field model is p...Understanding the evolution of microstructures in nuclear fuels under high-burn-up conditions is critical for extending fuel refueling cycles and enhancing nuclear reactor safety.In this study,a phase-field model is proposed to examine the evolution of high-burn-up structures in polycrystalline UO_(2).The formation and growth of recrystallized grains were initially investigated.It was demonstrated that recrystallization kinetics adhere to the Kolmogorov–Johnson–Mehl–Avrami(KJMA)equation,and that recrystallization represents a process of free-energy reduction.Subsequently,the microstructural evolution in UO_(2) was analyzed as the burn up increased.Gas bubbles acted as additional nucleation sites,thereby augmenting the recrystallization kinetics,whereas the presence of recrystallized grains accelerated bubble growth by increasing the number of grain boundaries.The observed variations in the recrystallization kinetics and porosity with burn-up closely align with experimental findings.Furthermore,the influence of grain size on microstructure evolution was investigated.Larger grain sizes were found to decrease porosity and the occurrence of high-burn-up structures.展开更多
文摘This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
基金supported by the National Natural Science Foundation of China(Nos.92163212,92163215,and 92163119)support by Act 211 Government of the Russian Federation,under No.02.A03.21.0011by the Supercomputer Simulation Laboratory of South Ural State University.
文摘Mechanical stability is critically essential in the design of thermoelectric devices.In this study,we employed first-principles calculations based on density functional theory to investigate the failure mechanisms at the CoSb_(3)/Ni interface.Our findings reveal that the CoSb_(3)(100)/Ni(100)and CoSb_(3)(100)/Ni(111)_1 configurations are favorable interface structures.The ideal tensile strength of the CoSb_(3)/Ni interface is markedly lower than that of bulk CoSb_(3),which can be attributed to structural rearrangements near the interface that weaken the strength of the Co–Sb bonds.Interface failure occurs in CoSb_(3),where covalent Sb–Sb bonds exhibit a tendency to soften prior to the ionic Co–Sb bonds due to their comparatively lower rigidity.Consequently,the breakage of the Co–Sb bonds leads to interface failure.Structural failure at both single-layer Sb_CoSb_(3)(100)/Ni(100)and single-layer Sb_CoSb_(3)(100)/Ni(111)_1 interfaces results from ruptures in intermediate Co–Sb bonds in CoSb_(3),whereas failures at double-layer Sb_CoSb_(3)(100)/Ni(100)and double-layer Sb_CoSb_(3)(100)/Ni(111)_1 interfaces stem from fractures in the uppermost Co–Sb bonds.This behavior is primarily driven by atomic rearrangements near the single-layer Sb_CoSb_(3)interface,which promote bond formation between Sb–Ni and Co–Ni,thereby enhancing stability within the superstructure of CoSb_(3).This study will provide a theoretical basis for the interface design of thermoelectric devices.
基金Project(41877240)supported by the National Natural Science Foundation of China。
文摘As a typical sedimentary soft rock,mudstone has the characteristics of being easily softened and disintegrated under the effect of wetting and drying(WD).The first cycle of WD plays an important role in the entire WD cycles.X-ray micro-computed tomography(micro-CT)was used as a non-destructive tool to quantitatively analyze microstructural changes of the mudstone due to the first cycle of WD.The test results show that WD leads to an increase of pore volume and pore connectivity in the mudstone.The porosity and fractal dimension of each slice of mudstone not only increase in value,but also in fluctuation amplitude.The pattern of variation in the frequency distribution of the equivalent radii of connected,isolated pores and pore throats in mudstone under WD effect satisfies the Gaussian distribution.Under the effect of WD,pores and pore throats with relatively small sizes increase the most.The sphericity of the pores in mudstones is positively correlated with the pore radius.The WD effect transforms the originally angular and flat pores into round and regular pores.This paper can provide a reference for the study of the deterioration and catastrophic mechanisms of mudstone under wetting and drying cycles.
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Supported by the National Natural Science Foundation of China (Grant Nos.52088102 and 51879287)National Key Research and Development Program of China (Grant No.2022YFB2602301)。
文摘Long-term responses of floating structures pose a great concern in their design phase. Existing approaches for addressing long-term extreme responses are extremely cumbersome for adoption. This work aims to develop an approach for the long-term extreme-response analysis of floating structures. A modified gradient-based retrieval algorithm in conjunction with the inverse first-order reliability method(IFORM) is proposed to enable the use of convolution models in long-term extreme analysis of structures with an analytical formula of response amplitude operator(RAO). The proposed algorithm ensures convergence stability and iteration accuracy and exhibits a higher computational efficiency than the traditional backtracking method. However, when the RAO of general offshore structures cannot be analytically expressed, the convolutional integration method fails to function properly. A numerical discretization approach is further proposed for offshore structures in the case when the analytical expression of the RAO is not feasible. Through iterative discretization of environmental contours(ECs) and RAOs, a detailed procedure is proposed to calculate the long-term response extremes of offshore structures. The validity and accuracy of the proposed approach are tested using a floating offshore wind turbine as a numerical example. The long-term extreme heave responses of various return periods are calculated via the IFORM in conjunction with a numerical discretization approach. The environmental data corresponding to N-year structural responses are located inside the ECs, which indicates that the selection of design points directly along the ECs yields conservative design results.
文摘The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.
文摘Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient pressure.Despite the experimental im-plication,the electronic structure of LK-99 has not yet been studied.Here,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of Cu.Our results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume contraction.The band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat band.These two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O atoms.Interestingly,we observe four van Hove singularities on these two flat bands.Furthermore,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different elements.We find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than Ag.Our work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.
基金financially supported by the National Natural Science Foundation of China(Nos.52425408 and 52304345)the Fundamental Research Funds for the Central Universities,China(No.2023CDJXY-016)the Postdoctoral Science Foundation of Chongqing(No.CSTB2023NSCQ-BHX0174)。
文摘Currently,the Al_(2)O_(3)content in the high-alumina slag systems within blast furnaces is generally limited to 16wt%–18.5wt%,making it challenging to overcome this limitation.Unlike most studies that concentrated on managing the MgO/Al_(2)O_(3)ratio or basicity,this paper explored the effect of equimolar substitution of MgO for CaO on the viscosity and structure of a high-alumina CaO-MgO-Al_(2)O_(3)-SiO_(2)slag system,providing theoretical guidance and data to facilitate the application of high-alumina ores.The results revealed that the viscosity first decreased and then increased with higher MgO substitution,reaching a minimum at 15mol%MgO concentration.Fourier transform infrared spectroscopy(FTIR)results found that the depths of the troughs representing[SiO_(4)]tetrahedra,[AlO_(4)]tetrahedra,and Si-O-Al bending became progressively deeper with increased MgO substitution.Deconvolution of the Raman spectra showed that the average number of bridging oxygens per Si atom and the X_(Q^(3))/X_(Q^(2))(X_(Q^(i))is the molar fraction of Q^(i) unit,and i is the number of bridging oxygens in a[SiO_(4)]tetrahedral unit)ratio increased from 2.30 and 1.02 to 2.52 and 2.14,respectively,indicating a progressive polymerization of the silicate structure.X-ray photoelectron spectroscopy(XPS)results highlighted that non-bridging oxygen content decreased from 77.97mol% to 63.41mol% with increasing MgO concentration,whereas bridging oxygen and free oxygen contents increased.Structural analysis demonstrated a gradual increase in the polymerization degree of the tetrahedral structure with the increase in MgO substitution.However,bond strength is another important factor affecting the slag viscosity.The occurrence of a viscosity minimum can be attributed to the complex evolution of bond strengths of non-bridging oxygens generated during depolymerization of the[SiO_(4)]and[AlO_(4)]tetrahedral structures by CaO and MgO.
基金sponsored by National Natural Science Foundation of China(No.52302121,No.52203386)Shanghai Sailing Program(No.23YF1454700)+1 种基金Shanghai Natural Science Foundation(No.23ZR1472700)Shanghai Post-doctoral Excellent Program(No.2022664).
文摘With vigorous developments in nanotechnology,the elaborate regulation of microstructure shows attractive potential in the design of electromagnetic wave absorbers.Herein,a hierarchical porous structure and composite heterogeneous interface are constructed successfully to optimize the electromagnetic loss capacity.The macro–micro-synergistic graphene aerogel formed by the ice template‑assisted 3D printing strategy is cut by silicon carbide nanowires(SiC_(nws))grown in situ,while boron nitride(BN)interfacial structure is introduced on graphene nanoplates.The unique composite structure forces multiple scattering of incident EMWs,ensuring the combined effects of interfacial polarization,conduction networks,and magnetic-dielectric synergy.Therefore,the as-prepared composites present a minimum reflection loss value of−37.8 dB and a wide effective absorption bandwidth(EAB)of 9.2 GHz(from 8.8 to 18.0 GHz)at 2.5 mm.Besides,relying on the intrinsic high-temperature resistance of SiC_(nws) and BN,the EAB also remains above 5.0 GHz after annealing in air environment at 600℃ for 10 h.
文摘The structures,mechanical properties and electronic structures of M metals(M=Ti,V,Cr,Mn and Fe)dopedβ-Si_(3)N_(4) were investigated by First-principles calculations within CASTEP.The calculated lattice parameters ofβ-Si_(3)N_(4) were consistent with previous date.The cohesive energy and formation enthalpy show that initialβ-Si_(3)N_(4) has the highest structural stability.The calculated elastic constant and the Voigt-Reuss-Hill approximation indicate that elastic moduli ofβ-Si_(3)N_(4) are slightly reduced by M doping.Based on Poisson’s and Pugh’s ratio,β-Si_(3)N_(4) is a ductile material and the toughness ofβ-Si_(3)N_(4) increases with M doping,and Fe doping exhibited the best toughness.The results of density of states,charge distributions and overlapping populations indicate thatβ-Si_(3)N_(4) has the strong covalent and ionic bond strength between N and Si.
基金National Natural Science Foundation of China(U22A20191)。
文摘Brazing filler metals are widely applied,which serve as an industrial adhesive in the joining of dissimilar structures.With the continuous emergence of new structures and materials,the demand for novel brazing filler metals is ever-increasing.It is of great significance to investigate the optimized composition design methods and to establish systematic design guidelines for brazing filler metals.This study elucidated the fundamental rules for the composition design of brazing filler metals from a three-dimensional perspective encompassing the basic properties of applied brazing filler metals,formability and processability,and overall cost.The basic properties of brazing filler metals refer to their mechanical properties,physicochemical properties,electromagnetic properties,corrosion resistance,and the wettability and fluidity during brazing.The formability and processability of brazing filler metals include the processes of smelting and casting,extrusion,rolling,drawing and ring-making,as well as the processes of granulation,powder production,and the molding of amorphous and microcrystalline structures.The cost of brazing filler metals corresponds to the sum of materials value and manufacturing cost.Improving the comprehensive properties of brazing filler metals requires a comprehensive and systematic consideration of design indicators.Highlighting the unique characteristics of brazing filler metals should focus on relevant technical indicators.Binary or ternary eutectic structures can effectively enhance the flow spreading ability of brazing filler metals,and solid solution structures contribute to the formability.By employing the proposed design guidelines,typical Ag based,Cu based,Zn based brazing filler metals,and Sn based solders were designed and successfully applied in major scientific and engineering projects.
文摘To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bispyridylanthrahydrazone(9,10‑PAH)were designed and synthesized.Utilizing 9‑PAH and 9,10‑PAH as promising anticancer ligands,their respective copper complexes,namely[Cu(L1)Cl_(2)]Cl(1)and{[Cu_(4)(μ_(2)‑Cl)_(3)Cl_(4)(9,10‑PAH)_(2)(DMSO)_(2)]Cl_(2)}_(n)(2),were subsequently synthesized,where the new ligand L1 is formed by coupling two 9‑PAH ligands in the coordination reaction.The chemical and crystal structures of 1 and 2 were elucidated by IR,MS,elemental analysis,and single‑crystal X‑ray diffraction.Complex 1 forms a mononuclear structure.L1 coordinates with Cu through its three N atoms,together with two Cl atoms,to form a five‑coordinated square pyramidal geometry.Complex 2 constitutes a polymeric structure,wherein each structural unit centrosymmetrically encompasses two five‑coordinated binuclear copper complexes(Cu1,Cu2)of 9,10‑PAH,with similar square pyramidal geometry.A chlorine atom(Cl_(2)),located at the symmetry center,bridges Cu1 and Cu1A to connect the two binuclear copper structures.Meanwhile,the two five‑coordinated Cu2 atoms symmetrically bridge the adjacent structural units via one coordinated Cl atom,respectively,thus forming a 1D chain‑like polymeric structure.In vitro anticancer activity assessments revealed that 1 and 2 showed significant cytotoxicity even higher than cisplatin.Specifically,the IC_(50)values of 2 against HeLa‑229 and SK‑OV‑3 cancer cell lines were determined to be(5.92±0.32)μmol·L^(-1)and(6.48±0.39)μmol·L^(-1),respectively.2 could also block the proliferation of HeLa‑229 cells in S phase and significantly induce cell apoptosis.In addition,fluorescence quenching competition experiments suggested that 2 might interact with DNA by an intercalative binding mode,offering insights into its underlying anticancer mechanism.CCDC:2388918,1;2388919,2.
基金Key Research and Development Plan of Shaanxi Province(2023-YBGY-493)。
文摘As-forged WSTi6421 titanium alloy billet afterβannealing was investigated.Abnormally coarse grains larger than adjacent grains could be observed in the microstructures,forming abnormal grain structures with uneven size distribution.Through electron backscattered diffraction(EBSD),the forged microstructure at various locations of as-forged WSTi6421 titanium alloy billet was analyzed,revealing that the strength of theβphase cubic texture generated by forging significantly influences the grain size afterβannealing.Heat treatment experiments were conducted within the temperature range from T_(β)−50°C to T_(β)+10°C to observe the macro-and micro-morphologies.Results show that the cubic texture ofβphase caused by forging impacts the texture of the secondaryαphase,which subsequently influences theβphase formed during the post-βannealing process.Moreover,the pinning effect of the residual primaryαphase plays a crucial role in the growth ofβgrains during theβannealing process.EBSD analysis results suggest that the strength ofβphase with cubic texture formed during forging process impacts the orientation distribution differences ofβgrains afterβannealing.Additionally,the development of grains with large orientations within the cubic texture shows a certain degree of selectivity duringβannealing,which is affected by various factors,including the pinning effect of the primaryαphase,the strength of the matrix cubic texture,and the orientation relationship betweenβgrain and matrix.Comprehensively,the stronger the texture in a certain region,the less likely the large misoriented grains suffering secondary growth,thereby aggregating the difference in microstructure and grain orientation distribution across different regions afterβannealing.
基金the National Natural Science Foundation of China(No.21978164,22078189 and 22105120)the Outstanding Youth Science Fund of Shaanxi Province(No.2021JC-046)and the Special Support Program for high level talents of Shaanxi Province+3 种基金the Innovation Support Program of Shaanxi Province(2021JZY-001)the Key Research and Development Program of Shaanxi Province(No.2020GY-243)the Special Research Fund of Education Department of Shaanxi(No.20JK0535)the National High-end Foreign Expert Project(No.GDW20186100428).
文摘Pore structure engineering has been acknowledged as suitable approach to creating active sites and en-hancing ion transport capabilities of hard carbon anodes.However,conventional porous carbon materials exhibit high BET and surface defects.Additionally,the sodium storage mechanism predominantly occurs in the slope region.This contradicts practical application requirements because the capacity of the plateau region is crucial for determining the actual capacity of batteries.In our work,we prepared a novel“core-shell”carbon framework(CNA1200).Introducingclosedporesand carboxylgroupsinto coal-basedcarbon materials to enhance its sodium storage performance.The closed pore structure dominates in the“core”structure,which is attributed to the timely removal of sodium hydroxide(NaOH)to prevent further for-mation of active carbon structure.The presence of closed pores is beneficial for increasing sodium ion storage in the low-voltage plateau region.And the“shell”structure originates from coal tar pitch,it not only uniformly connects hard carbon particles together to improve cycling stability,but is also rich in carboxyl groups to enhance the reversible sodium storage performance in slope region.CNA1200 has ex-cellent electrochemical performance,it exhibits a specific capacity of 335.2 mAh g^(−1)at a current density of 20 mA g^(−1)with ICE=51.53%.In addition,CNA1200 has outstanding cycling stability with a capac-ity retention of 91.8%even when cycling over 200 times.When CNA1200 is used as anode paired with Na_(3)V_(2)(PO_(4))_(3)cathode,it demonstrates a capacity of 109.54 mAh g^(−1)at 0.1 C and capacity retention of 94.64%at 0.5 C.This work provides valuable methods for regulating the structure of sodium-ion battery(SIBs)anode and enhances the potential for commercialization.
基金supported by the National Key R&D Program of China(Nos.2023YFE0108300 and 2023YFD2202103)the National Natural Science Foundation of China(No.32371972)+2 种基金the Natural Science Foundation of Jiangsu Province,China(No.BK20221336)Jiangsu Agricultural Science and Technology Independent Innovation Fund,China(No.CX(23)3060)Jiangxi Forestry Bureau Forestry Science and Technology Innovation Special Project,China(No.202240).
文摘The rapid development of 5G communication technology and smart electronic and electrical equipment will inevitably lead to electromagnetic radiation pollution.Enriching heterointerface polarization relaxation through nanostructure design and interface modifica-tion has proven to be an effective strategy to obtain efficient electromagnetic wave absorption.Here,this work implements an innovative method that combines biomimetic honeycomb superstructure to constrain hierarchical porous heterostructure composed of Co/CoO nano-particles to improve the interfacial polarization intensity.The method effectively controlled the absorption efficiency of Co^(2+)through de-lignification modification of bamboo,and combined with the bionic carbon-based natural hierarchical porous structure to achieve uniform dispersion of nanoparticles,which is conducive to the in-depth construction of heterogeneous interfaces.In addition,the multiphase struc-ture brought about by high-temperature pyrolysis provides the best dielectric loss and impedance matching for the material.Therefore,the obtained bamboo-based Co/CoO multiphase composite showed excellent electromagnetic wave absorption performance,achieving excel-lent reflection loss(RL)of-79 dB and effective absorption band width of 4.12 GHz(6.84-10.96 GHz)at low load of 15wt%.Among them,the material’s optimal radar cross-section(RCS)reduction value can reach 31.9 dB·m^(2).This work provides a new approach to the micro-control and comprehensive optimization of macro-design of microwave absorbers,and offers new ideas for the high-value utiliza-tion of biomass materials.
基金supported by the Natural Science Foundation of Shanxi Province(Nos.20210302123015 and 20210302123035)the Opening Project of State Key Laboratory of Polymer Materials Engineering(Sichuan University)(No.sklpme2022-4-06)the Open Foundation of China-Belarus Belt and Road Joint Laboratory on Electromagnetic Environment Effect(No.ZBKF2022030301).
文摘In the present work,by virtue of the synergistic and independent effects of Janus structure,an asymmetric nickel-chain/multiwall carbon nanotube/polyimide(Ni/MWCNTs/PI)composite foam with absorption-dominated electromagnetic interference(EMI)shielding and thermal insulation performances was successfully fabricated through an ordered casting and directional freeze-drying strategy.Water-soluble polyamic acid(PAA)was chosen to match the oriented freeze-drying method to acquire oriented pores,and the thermal imidization process from PAA to PI exactly eliminated the interface of the multilayered structure.By controlling the electro-magnetic gradient and propagation path of the incident microwaves in the MWCNT/PI and Ni/PI layers,the PI composite foam exhibited an efficient EMI SE of 55.8 dB in the X-band with extremely low reflection characteristics(R=0.22).The asymmetric conductive net-work also greatly preserved the thermal insulation properties of PI.The thermal conductivity(TC)of the Ni/MWCNT/PI composite foam was as low as 0.032 W/(m K).In addition,owing to the elimination of MWCNT/PI and Ni/PI interfaces during the thermal imidization process,the composite foam showed satisfactory compressive strength.The fabricated PI composite foam could provide reliable electromagnetic protection in complex applications and withstand high temperatures,which has great potential in cuttingedge applications such as advanced aircraft.
基金sponsored by the National Natural Science Foundation of China(Nos.5210125 and 52375422)the Science Research Project of Hebei Education Department(No.BJK2023058)the Natural Science Foundation of Hebei Province(Nos.E2020208069,B2020208083 and E202320801).
文摘The stability and electrocatalytic efficiency of transition metal oxides for water splitting is determined by geometric and electronic structure,especially under high current densities.Herein,a newly designed lamella-heterostructured nanoporous CoFe/CoFe_(2)O_(4) and CeO_(2−x),in situ grown on nickel foam(NF),holds great promise as a high-efficient bifunctional electrocatalyst(named R-CoFe/Ce/NF)for water splitting.Experimental characterization verifies surface reconstruction from CoFe alloy/oxide to highly active CoFeOOH during in situ electrochemical polarization.By virtues of three-dimensional nanoporous architecture and abundant electroactive CoFeOOH/CeO_(2−x) heterostructure interfaces,the R-CoFe/Ce/NF electrode achieves low overpotentials for oxygen evolution(η_(10)=227 mV;η_(500)=450 mV)and hydrogen evolution(η_(10)=35 mV;η_(408)=560 mV)reactions with high normalized electrochemical active surface areas,respectively.Additionally,the alkaline full water splitting electrolyzer of R-CoFe/Ce/NF||R-CoFe/Ce/NF achieves a current density of 50 mA·cm^(−2) only at 1.75 V;the decline of activity is satisfactory after 100-h durability test at 300 mA·cm^(−2).Density functional theory also demonstrates that the electron can transfer from CeO_(2−x) by virtue of O atom to CoFeOOH at CoFeOOH/CeO_(2−x) heterointerfaces and enhancing the adsorption of reactant,thus optimizing electronic structure and Gibbs free energies for the improvement of the activity for water splitting.
基金supported by the National Natural Science Foundation of China(22369011)the Gansu Key Research and Development Program(23YFGA0053 and 24YFGA025)the Hongliu Outstanding Youth Talent Support Program of Lanzhou University of Technology and Postgraduate research exploration project of Lanzhou University of Technology(256017)。
文摘The swelling behavior and stability in solid electrolyte interphase(SEI)have been proved to determine the battery cycle life.A high swollen,unstable SEI shows a high permeability to electrolyte,which results in the rapid battery performance degradation.Here,we customize two SEIs with different spatial structures(bilayer and mosaic)by simply regulating the proportion of additive fluoroethylene carbonate.Surprisingly,due to the uniform distribution of dense inorganic nano-crystals in the inner,the bilayer SEI exhibits low-swelling and excellent mechanical properties,so the undesirable side reactions of the electrolyte are effectively suppressed.In addition,we put forward the growth rate of swelling ratio(GSR)as a key indicator to reveal the swelling change in SEI.The GSR of bilayer SEI merely increases from1.73 to 3.16 after the 300th cycle,which enables the corresponding graphite‖Li battery to achieve longer cycle stability.The capacity retention is improved by 47.5% after 300 cycles at 0.5 C.The correlation among SEI spatial structure,swelling behavior,and battery performance provides a new direction for electrolyte optimization and interphase structure design of high energy density batteries.
基金support from the National Natural Science Foundation of China(No:52061040)China Postdoctoral Science Foundation(No:2021M692512)+1 种基金Opening Project of Material Corrosion and Protection Key Laboratory of Sichuan Province(No:2023CL01)Open Projects of Key Laboratory of Advanced Technologies of Materials,Ministry of Education China,Southwest Jiaotong University(No:KLATM202003).
文摘Integrating a heterogeneous structure can significantly enhance the strength-ductility synergy of composites.However,the relationship between hetero-deformation induced(HDI)strain hardening and dislocation activity caused by heterogeneous structures in the magnesium matrix composite remains unclear.In this study,a dual-heterogeneous TiC/AZ61 composite exhibits significantly improved plastic elongation(PEL)by nearly one time compared to uniform FG composite,meanwhile maintaining a high strength(UTS:417 MPa).This is because more severe deformation inhomogeneity in heterogeneous structure leads to more geometrically necessary dislocations(GNDs)accumulation and stronger HDI stress,resulting in higher HDI hardening compared to FG and CG composites.During the early stage of plastic deformation,the pile-up types of GND in the FG zone and CG zone are significantly different.GNDs tend to form substructures in the FG zone instead of the CG zone.They only accumulate at grain boundaries of the CG region,thereby leading to obviously increased back stress in the CG region.In the late deformation stage,the elevated HDI stress activates the new〈c+a〉dislocations in the CG region,resulting in dislocation entanglements and even the formation of substructures,further driving the high hardening in the heterogeneous composite.However,For CG composite,〈c+a〉dislocations are not activated even under large plastic strains,and only〈a〉dislocations pile up at grain boundaries and twin boundaries.Our work provides an in-depth understanding of dislocation variation and HDI hardening in heterogeneous magnesium-based composites.
基金supported by the National Natural Science Foundation of China(Grant Nos.U20B2013 and 12205286)the National Key Research and Development Program of China(Grant No.2022YFB1902401)。
文摘Understanding the evolution of microstructures in nuclear fuels under high-burn-up conditions is critical for extending fuel refueling cycles and enhancing nuclear reactor safety.In this study,a phase-field model is proposed to examine the evolution of high-burn-up structures in polycrystalline UO_(2).The formation and growth of recrystallized grains were initially investigated.It was demonstrated that recrystallization kinetics adhere to the Kolmogorov–Johnson–Mehl–Avrami(KJMA)equation,and that recrystallization represents a process of free-energy reduction.Subsequently,the microstructural evolution in UO_(2) was analyzed as the burn up increased.Gas bubbles acted as additional nucleation sites,thereby augmenting the recrystallization kinetics,whereas the presence of recrystallized grains accelerated bubble growth by increasing the number of grain boundaries.The observed variations in the recrystallization kinetics and porosity with burn-up closely align with experimental findings.Furthermore,the influence of grain size on microstructure evolution was investigated.Larger grain sizes were found to decrease porosity and the occurrence of high-burn-up structures.
