Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process...Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.展开更多
The novel Fe-N co-doped ordered mesoporous carbon with high catalytic activity in m-cresol removal was prepared by urea-assisted impregnation and simple pyrolysis method.During the preparation of the Fe-NC catalyst,th...The novel Fe-N co-doped ordered mesoporous carbon with high catalytic activity in m-cresol removal was prepared by urea-assisted impregnation and simple pyrolysis method.During the preparation of the Fe-NC catalyst,the complexation of N elements in urea could anchor Fe,and the formation of C3N4during urea pyrolysis could also prevent migration and aggregation of Fe species,which jointly improve the dispersion and stability of Fe.The FeN4sites and highly dispersed Fe nanoparticles synergistically trigger the dual-site peroxymonosulfate (PMS) activation for highly efficient m-cresol degradation,while the ordered mesoporous structure of the catalyst could improve the mass transfer rate of the catalytic process,which together promote catalytic degradation of m-cresol by PMS activation.Reactive oxygen species (ROS) analytic experiments demonstrate that the system degrades m-cresol by free radical pathway mainly based on SO_(4)^(-)·and·OH,and partially based on·OH as the active components,and a possible PMS activation mechanism by 5Fe-50 for m-cresol degradation was proposed.This study can provide theoretical guidance for the preparation of efficient and stable catalysts for the degradation of organic pollutants by activated PMS.展开更多
The lottery has long captivated the imagination of players worldwide, offering the tantalizing possibility of life-changing wins. While winning the lottery is largely a matter of chance, as lottery drawings are typica...The lottery has long captivated the imagination of players worldwide, offering the tantalizing possibility of life-changing wins. While winning the lottery is largely a matter of chance, as lottery drawings are typically random and unpredictable. Some people use the lottery terminal randomly generates numbers for them, some players choose numbers that hold personal significance to them, such as birthdays, anniversaries, or other important dates, some enthusiasts have turned to statistical analysis as a means to analyze past winning numbers identify patterns or frequencies. In this paper, we use order statistics to estimate the probability of specific order of numbers or number combinations being drawn in future drawings.展开更多
Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and detrimentally.However,the uncertain local order and structure pose a challenge for ex...Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and detrimentally.However,the uncertain local order and structure pose a challenge for experimental and theoretical research.Especially,it hinders the investigation of the effects of the diverse local atomic environments resulting from the site disorder.We employ the special quasi-random structure method to perform first-principles research on connection between local site disorder and electronic/optical properties,using cationdisordered AgBiS_(2)(rock salt phase)as an example.We predict that cation-disordered AgBiS_(2)has a bandgap ranging from 0.6 to 0.8 eV without spin-orbit coupling and that spin-orbit coupling reduces this by approximately 0.3 eV.We observe the effects of local structural features in the disordered lattice,such as the one-dimensional chain-like aggregation of cations that results in formation of doping energy bands near the band edges,formation and broadening of band-tail states,and the disturbance in the local electrostatic potential,which significantly reduces the bandgap and stability.The influence of these ordered features on the optical properties is confined to alterations in the bandgap and does not markedly affect the joint density of states or optical absorption.Our study provides a research roadmap for exploring the electronic structure of site-disordered semiconductor materials,suggests that the ordered chain-like aggregation of cations is an effective way to regulate the bandgap of AgBiS_(2),and provides insight into how variations in local order associated with processing can affect properties.展开更多
We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersit...We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersity by means of computer simulations. The particle sizes are drawn at random from the Gaussian(G) and uniform(U) distribution functions.For these systems, we further consider two different kinds of particles, viz., particles having the same mass irrespective of size, and in the other case the mass of the particle scales with its size. It is observed that with increasing polydispersity,the value of T*initially increases due to improved packing efficiency(φ) followed by a decrease and terminates at δ ≈8%(U-system) and 14%(G-system) with no significant difference for both mass types. The interesting observation is that the particular value at which φ drops suddenly coincides with the peak of the heat capacity(CP) curve, indicating a transition. The quantification of local particle ordering through the hexatic order parameter(Q_6), Voronoi construction and pair correlation function reveals that the ordering decreases with increasing δ and T. Furthermore, the solid–liquid coexistence region for the G-system is shown to be comparatively wider in the T –δ plane phase diagram than that for the U system. Finally, the study of dynamics reveals that polydisperse systems relax faster compared to monodisperse systems;however, no significant qualitative differences, depending on the distribution type and mass polydispersity, are observed.展开更多
In recent years,fractional-order chaotic maps have been paid more attention in publications because of the memory effect.This paper presents a novel variable-order fractional sine map(VFSM)based on the discrete fracti...In recent years,fractional-order chaotic maps have been paid more attention in publications because of the memory effect.This paper presents a novel variable-order fractional sine map(VFSM)based on the discrete fractional calculus.Specially,the order is defined as an iterative function that incorporates the current state of the system.By analyzing phase diagrams,time sequences,bifurcations,Lyapunov exponents and fuzzy entropy complexity,the dynamics of the proposed map are investigated comparing with the constant-order fractional sine map.The results reveal that the variable order has a good effect on improving the chaotic performance,and it enlarges the range of available parameter values as well as reduces non-chaotic windows.Multiple coexisting attractors also enrich the dynamics of VFSM and prove its sensitivity to initial values.Moreover,the sequence generated by the proposed map passes the statistical test for pseudorandom number and shows strong robustness to parameter estimation,which proves the potential applications in the field of information security.展开更多
We theoretically investigate the Ruderman–Kittel–Kasuya–Yosida(RKKY) interaction in helical higher-order topological insulators(HOTIs), revealing distinct behaviors mediated by hinge and Dirac-type bulk carriers. O...We theoretically investigate the Ruderman–Kittel–Kasuya–Yosida(RKKY) interaction in helical higher-order topological insulators(HOTIs), revealing distinct behaviors mediated by hinge and Dirac-type bulk carriers. Our findings show that hinge-mediated interactions consist of Heisenberg, Ising, and Dzyaloshinskii–Moriya(DM) terms, exhibiting a decay with impurity spacing z and oscillations with Fermi energy εF. These interactions demonstrate ferromagnetic behaviors for the Heisenberg and Ising terms and alternating behavior for the DM term. In contrast, bulk-mediated interactions include Heisenberg, twisted Ising, and DM terms, with a conventional cubic oscillating decay. This study highlights the nuanced interplay between hinge and bulk RKKY interactions in HOTIs, offering insights into designs of next-generation quantum devices based on HOTIs.展开更多
This article proposes a novel fractional heterogeneous neural network by coupling a Rulkov neuron with a Hopfield neural network(FRHNN),utilizing memristors for emulating neural synapses.The study firstly demonstrates...This article proposes a novel fractional heterogeneous neural network by coupling a Rulkov neuron with a Hopfield neural network(FRHNN),utilizing memristors for emulating neural synapses.The study firstly demonstrates the coexistence of multiple firing patterns through phase diagrams,Lyapunov exponents(LEs),and bifurcation diagrams.Secondly,the parameter related firing behaviors are described through two-parameter bifurcation diagrams.Subsequently,local attraction basins reveal multi-stability phenomena related to initial values.Moreover,the proposed model is implemented on a microcomputer-based ARM platform,and the experimental results correspond to the numerical simulations.Finally,the article explores the application of digital watermarking for medical images,illustrating its features of excellent imperceptibility,extensive key space,and robustness against attacks including noise and cropping.展开更多
Pedestrian self-organizing movement plays a significant role in evacuation studies and architectural design.Lane formation,a typical self-organizing phenomenon,helps pedestrian system to become more orderly,the majori...Pedestrian self-organizing movement plays a significant role in evacuation studies and architectural design.Lane formation,a typical self-organizing phenomenon,helps pedestrian system to become more orderly,the majority of following behavior model and overtaking behavior model are imprecise and unrealistic compared with pedestrian movement in the real world.In this study,a pedestrian dynamic model considering detailed modelling of the following behavior and overtaking behavior is constructed,and a method of measuring the lane formation and pedestrian system order based on information entropy is proposed.Simulation and analysis demonstrate that the following and avoidance behaviors are important factors of lane formation.A high tendency of following results in good lane formation.Both non-selective following behavior and aggressive overtaking behavior cause the system order to decrease.The most orderly following strategy for a pedestrian is to overtake the former pedestrian whose speed is lower than approximately 70%of his own.The influence of the obstacle layout on pedestrian lane and egress efficiency is also studied with this model.The presence of a small obstacle does not obstruct the walking of pedestrians;in contrast,it may help to improve the egress efficiency by guiding the pedestrian flow and mitigating the reduction of pedestrian system orderliness.展开更多
In an effort to clarify the formation mechanism of LPSO structure in Mg-Y-Zn alloy,the chemical environment and structural ordering in liquid Mg-rich Mg-Y-Zn system are investigated with the aid of ab-initio molecular...In an effort to clarify the formation mechanism of LPSO structure in Mg-Y-Zn alloy,the chemical environment and structural ordering in liquid Mg-rich Mg-Y-Zn system are investigated with the aid of ab-initio molecular dynamics simulation.In liquid Mg-rich Mg-Y alloys,the strong Mg-Y interaction is determined,which promotes the formation of fivefold symmetric local structure.For Mg-Zn alloys,the weak Mg-Zn interaction results in the fivefold symmetry weakening in the liquid structure.Due to the coexistence of Y and Zn,the strong attractive interaction is introduced in liquid Mg-Y-Zn ternary alloy,and contributes to the clustering of Mg,Y,Zn launched from Zn.What is more,the distribution of local structures becomes closer to that in pure Mg compared with that in binary Mg-Y and Mg-Zn alloys.These results should relate to the origins of the Y/Zn segregation zone and close-packed stacking mode in LPSO structure,which provides a new insight into the formation mechanism of LPSO structure at atomic level.展开更多
In this paper,we investigate the reverse order law for Drazin inverse of three bound-ed linear operators under some commutation relations.Moreover,the Drazin invertibility of sum is also obtained for two bounded linea...In this paper,we investigate the reverse order law for Drazin inverse of three bound-ed linear operators under some commutation relations.Moreover,the Drazin invertibility of sum is also obtained for two bounded linear operators and its expression is presented.展开更多
This paper is devoted to find the numerical solutions of one dimensional general nonlinear system of third-order boundary value problems (BVPs) for the pair of functions using Galerkin weighted residual method. We der...This paper is devoted to find the numerical solutions of one dimensional general nonlinear system of third-order boundary value problems (BVPs) for the pair of functions using Galerkin weighted residual method. We derive mathematical formulations in matrix form, in detail, by exploiting Bernstein polynomials as basis functions. A reasonable accuracy is found when the proposed method is used on few examples. At the end of the study, a comparison is made between the approximate and exact solutions, and also with the solutions of the existing methods. Our results converge monotonically to the exact solutions. In addition, we show that the derived formulations may be applicable by reducing higher order complicated BVP into a lower order system of BVPs, and the performance of the numerical solutions is satisfactory. .展开更多
Understanding the structural origin of the competition between oxygen 2p and transition-metal 3d orbitals in oxygen-redox(OR)layered oxides is eminently desirable for exploring reversible and high-energy-density Li/Na...Understanding the structural origin of the competition between oxygen 2p and transition-metal 3d orbitals in oxygen-redox(OR)layered oxides is eminently desirable for exploring reversible and high-energy-density Li/Na-ion cathodes.Here,we reveal the correlation between cationic ordering transition and OR degradation in ribbon-ordered P3-Na_(0.6)Li_(0.2)Mn_(0.8)O_(2) via in situ structural analysis.Comparing two different voltage windows,the OR capacity can be improved approximately twofold when suppressing the in-plane cationic ordering transition.We find that the intralayer cationic migration is promoted by electrochemical reduction from Mn^(4+)to Jahn–Teller Mn^(3+)and the concomitant NaO_(6) stacking transformation from triangular prisms to octahedra,resulting in the loss of ribbon ordering and electrochemical decay.First-principles calculations reveal that Mn^(4+)/Mn^(3+)charge ordering and alignment of the degenerate eg orbital induce lattice-level collective Jahn–Teller distortion,which favors intralayer Mn-ion migration and thereby accelerates OR degradation.These findings unravel the relationship between in-plane cationic ordering and OR reversibility and highlight the importance of superstructure protection for the rational design of reversible OR-active layered oxide cathodes.展开更多
The reaction order plays a crucial role in evaluating the response rate of acid-rock.However,the conventional two-scale model typically assumes that the reaction order is constant as one,which can lead to significant ...The reaction order plays a crucial role in evaluating the response rate of acid-rock.However,the conventional two-scale model typically assumes that the reaction order is constant as one,which can lead to significant deviations from reality.To address this issue,this study proposes a novel multi-order dynamic model for acid-rock reaction by combining rotating disk experimental data with theoretical derivation.Through numerical simulations,this model allows for the investigation of the impact of acidification conditions on different orders of reaction,thereby providing valuable insights for on-site construction.The analysis reveals that higher response orders require higher optimal acid liquid flow rates,and lower optimal H+diffusion coefficients,and demonstrate no significant correlation with acid concentration.Consequently,it is recommended to increase the displacement and use high-viscosity acid for reservoirs with high calcite content,while reducing the displacement and using low-viscosity acid for reservoirs with high dolomite content.展开更多
Magnetic fluids,also known as ferrofluids,are versatile functional materials with a wide range of applications.These applications span from industrial uses such as vacuum seals,actuators,and acoustic devices to medica...Magnetic fluids,also known as ferrofluids,are versatile functional materials with a wide range of applications.These applications span from industrial uses such as vacuum seals,actuators,and acoustic devices to medical uses,including serving as contrast agents for magnetic resonance imaging(MRI),delivering medications to specific locations within the body,and magnetic hyperthermia for cancer treatment.The use of a non-wettable immiscible liquid substrate to support a layer of magnetic fluid opens up new possibilities for studying various fluid flows and related instabilities in multi-phase systems with both a free surface and an interface.The presence of two deformable boundaries within a ferrofluid layer significantly reduces the critical magnetic field strength required to transform the layer into an organized system of drops or polygonal figures evolving according to the intensity,frequency and direction of the considered magnetic field.This paper experimentally investigates this problem by assuming a uniform magnetic field perpendicular to the surface.This specific subject has not been previously explored experimentally.The critical magnetic field intensity required to destabilize the ferrofluid layer is determined based on the layer’s thickness and the fluid’s initial magnetic susceptibility.It is demonstrated that the critical magnetic field strength needed to disrupt the initially continuous ferrofluid layer increases with the layer’s thickness.Conversely,an increase in the ferrofluid’s magnetic susceptibility results in a decrease in the critical magnetic field strength.The emerging droplet structures are analyzed in terms of the number of drops,their size,and the periodicity of their arrangement.The number of droplets formed depends on the initial thickness of the layer,the presence or absence of a stable rupture in the upper layer,and the rate at which the magnetic field strength is increased to the critical value.A characteristic viscous time is proposed to evaluate the decomposition of the ferrofluid layer,which depends on the duration of the magnetic field’s application.The experimental data on the instability of a ferrofluid layer on a liquid substrate are compared with the theoretical results from the study of“magnetic fluid sandwich structures”conducted by Rannacher and Engel.This comparison highlights the similarities and differences between experimental observations and theoretical predictions,providing a deeper understanding of the behavior of ferrofluid layers under the influence of magnetic fields.展开更多
Lithium-sulfur batteries(LSBs)have drawn significant attention owing to their high theoretical discharge capacity and energy density.However,the dissolution of long-chain polysulfides into the electrolyte during the c...Lithium-sulfur batteries(LSBs)have drawn significant attention owing to their high theoretical discharge capacity and energy density.However,the dissolution of long-chain polysulfides into the electrolyte during the charge and discharge process(“shuttle effect”)results in fast capacity fading and inferior electrochemical performance.In this study,Mn_(2)O_(3)with an ordered mesoporous structure(OM-Mn_(2)O_(3))was designed as a cathode host for LSBs via KIT-6 hard templating,to effectively inhibit the polysulfide shuttle effect.OM-Mn_(2)O_(3)offers numerous pores to confine sulfur and tightly anchor the dissolved polysulfides through the combined effects of strong polar-polar interactions,polysulfides,and sulfur chain catenation.The OM-Mn_(2)O_(3)/S composite electrode delivered a discharge capacity of 561 mAh g^(-1) after 250 cycles at 0.5 C owing to the excellent performance of OM-Mn_(2)O_(3).Furthermore,it retained a discharge capacity of 628mA h g^(-1) even at a rate of 2 C,which was significantly higher than that of a pristine sulfur electrode(206mA h g^(-1)).These findings provide a prospective strategy for designing cathode materials for high-performance LSBs.展开更多
To meet the growing emission of water contaminants,the development of new materials that enhance the efficiency of the water treatment system is urgent.Ordered mesoporous materials provide opportunities in environment...To meet the growing emission of water contaminants,the development of new materials that enhance the efficiency of the water treatment system is urgent.Ordered mesoporous materials provide opportunities in environmental processing applications due to their exceptionally high surface areas,large pore sizes,and enough pore volumes.These properties might enhance the performance of materials concerning adsorption/catalysis capability,durability,and stability.In this review,we enumerate the ordered mesoporous materials as adsorbents/catalysts and their modifications in water pollution treatment from the past decade,including heavy metals(Hg^(2+),Pb^(2+),Cd^(2+),Cr^(6+),etc.),toxic anions(nitrate,phosphate,fluoride,etc.),and organic contaminants(organic dyes,antibiotics,etc.).These contributions demonstrate a deep understanding of the synergistic effect between the incorporated framework and homogeneous active centers.Besides,the challenges and perspectives of the future developments of ordered mesoporous materials in wastewater treatment are proposed.This work provides a theoretical basis and complete summary for the application of ordered mesoporous materials in the removal of contaminants from aqueous solutions.展开更多
Short-range ordering(SRO)is one of the most important structural features of high entropy alloys(HEAs).However,the chemical and structural analyses of SROs are very difficult due to their small size,complexed composit...Short-range ordering(SRO)is one of the most important structural features of high entropy alloys(HEAs).However,the chemical and structural analyses of SROs are very difficult due to their small size,complexed compositions,and varied locations.Transmission electron microscopy(TEM)as well as its aberration correction techniques are powerful for characterizing SROs in these compositionally complex alloys.In this short communication,we summarized recent progresses regarding characterization of SROs using TEM in the field of HEAs.By using advanced TEM techniques,not only the existence of SROs was confirmed,but also the effect of SROs on the deformation mechanism was clarified.Moreover,the perspective related to application of TEM techniques in HEAs are also discussed.展开更多
基金supported by the National Key Research and Development Program of China[grant No.2018YFB2001800]National Natural Science Foundation of China[grant No.51871184]Dalian High-level Talents Innovation Support Program[grant No.2021RD06]。
文摘Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.
基金gratefully acknowledge the financial support of the National Natural Science Foundation of China(22108145 and 21978143)the Shandong Province Natural Science Foundation(ZR2020QB189)+1 种基金State Key Laboratory of Heavy Oil Processing(SKLHOP202203008)the Talent Foundation funded by Province and Ministry Co-construction Collaborative Innovation Center of Eco-chemical Engineering(STHGYX2201).
文摘The novel Fe-N co-doped ordered mesoporous carbon with high catalytic activity in m-cresol removal was prepared by urea-assisted impregnation and simple pyrolysis method.During the preparation of the Fe-NC catalyst,the complexation of N elements in urea could anchor Fe,and the formation of C3N4during urea pyrolysis could also prevent migration and aggregation of Fe species,which jointly improve the dispersion and stability of Fe.The FeN4sites and highly dispersed Fe nanoparticles synergistically trigger the dual-site peroxymonosulfate (PMS) activation for highly efficient m-cresol degradation,while the ordered mesoporous structure of the catalyst could improve the mass transfer rate of the catalytic process,which together promote catalytic degradation of m-cresol by PMS activation.Reactive oxygen species (ROS) analytic experiments demonstrate that the system degrades m-cresol by free radical pathway mainly based on SO_(4)^(-)·and·OH,and partially based on·OH as the active components,and a possible PMS activation mechanism by 5Fe-50 for m-cresol degradation was proposed.This study can provide theoretical guidance for the preparation of efficient and stable catalysts for the degradation of organic pollutants by activated PMS.
文摘The lottery has long captivated the imagination of players worldwide, offering the tantalizing possibility of life-changing wins. While winning the lottery is largely a matter of chance, as lottery drawings are typically random and unpredictable. Some people use the lottery terminal randomly generates numbers for them, some players choose numbers that hold personal significance to them, such as birthdays, anniversaries, or other important dates, some enthusiasts have turned to statistical analysis as a means to analyze past winning numbers identify patterns or frequencies. In this paper, we use order statistics to estimate the probability of specific order of numbers or number combinations being drawn in future drawings.
基金supported by the National Natural Science Foundation of China(Grant Nos.62125402,22090044,and 12350410372)the National Key Research and Development Program of China(Grant No.2022YFA1402501)Graduate Innovation Fund of Jilin University(Grant No.2022118)。
文摘Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and detrimentally.However,the uncertain local order and structure pose a challenge for experimental and theoretical research.Especially,it hinders the investigation of the effects of the diverse local atomic environments resulting from the site disorder.We employ the special quasi-random structure method to perform first-principles research on connection between local site disorder and electronic/optical properties,using cationdisordered AgBiS_(2)(rock salt phase)as an example.We predict that cation-disordered AgBiS_(2)has a bandgap ranging from 0.6 to 0.8 eV without spin-orbit coupling and that spin-orbit coupling reduces this by approximately 0.3 eV.We observe the effects of local structural features in the disordered lattice,such as the one-dimensional chain-like aggregation of cations that results in formation of doping energy bands near the band edges,formation and broadening of band-tail states,and the disturbance in the local electrostatic potential,which significantly reduces the bandgap and stability.The influence of these ordered features on the optical properties is confined to alterations in the bandgap and does not markedly affect the joint density of states or optical absorption.Our study provides a research roadmap for exploring the electronic structure of site-disordered semiconductor materials,suggests that the ordered chain-like aggregation of cations is an effective way to regulate the bandgap of AgBiS_(2),and provides insight into how variations in local order associated with processing can affect properties.
文摘We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersity by means of computer simulations. The particle sizes are drawn at random from the Gaussian(G) and uniform(U) distribution functions.For these systems, we further consider two different kinds of particles, viz., particles having the same mass irrespective of size, and in the other case the mass of the particle scales with its size. It is observed that with increasing polydispersity,the value of T*initially increases due to improved packing efficiency(φ) followed by a decrease and terminates at δ ≈8%(U-system) and 14%(G-system) with no significant difference for both mass types. The interesting observation is that the particular value at which φ drops suddenly coincides with the peak of the heat capacity(CP) curve, indicating a transition. The quantification of local particle ordering through the hexatic order parameter(Q_6), Voronoi construction and pair correlation function reveals that the ordering decreases with increasing δ and T. Furthermore, the solid–liquid coexistence region for the G-system is shown to be comparatively wider in the T –δ plane phase diagram than that for the U system. Finally, the study of dynamics reveals that polydisperse systems relax faster compared to monodisperse systems;however, no significant qualitative differences, depending on the distribution type and mass polydispersity, are observed.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.62071496,61901530,and 62061008)the Natural Science Foundation of Hunan Province of China(Grant No.2020JJ5767).
文摘In recent years,fractional-order chaotic maps have been paid more attention in publications because of the memory effect.This paper presents a novel variable-order fractional sine map(VFSM)based on the discrete fractional calculus.Specially,the order is defined as an iterative function that incorporates the current state of the system.By analyzing phase diagrams,time sequences,bifurcations,Lyapunov exponents and fuzzy entropy complexity,the dynamics of the proposed map are investigated comparing with the constant-order fractional sine map.The results reveal that the variable order has a good effect on improving the chaotic performance,and it enlarges the range of available parameter values as well as reduces non-chaotic windows.Multiple coexisting attractors also enrich the dynamics of VFSM and prove its sensitivity to initial values.Moreover,the sequence generated by the proposed map passes the statistical test for pseudorandom number and shows strong robustness to parameter estimation,which proves the potential applications in the field of information security.
基金supported by the research foundation of Institute for Advanced Sciences of CQUPT(Grant No.E011A2022328)。
文摘We theoretically investigate the Ruderman–Kittel–Kasuya–Yosida(RKKY) interaction in helical higher-order topological insulators(HOTIs), revealing distinct behaviors mediated by hinge and Dirac-type bulk carriers. Our findings show that hinge-mediated interactions consist of Heisenberg, Ising, and Dzyaloshinskii–Moriya(DM) terms, exhibiting a decay with impurity spacing z and oscillations with Fermi energy εF. These interactions demonstrate ferromagnetic behaviors for the Heisenberg and Ising terms and alternating behavior for the DM term. In contrast, bulk-mediated interactions include Heisenberg, twisted Ising, and DM terms, with a conventional cubic oscillating decay. This study highlights the nuanced interplay between hinge and bulk RKKY interactions in HOTIs, offering insights into designs of next-generation quantum devices based on HOTIs.
文摘This article proposes a novel fractional heterogeneous neural network by coupling a Rulkov neuron with a Hopfield neural network(FRHNN),utilizing memristors for emulating neural synapses.The study firstly demonstrates the coexistence of multiple firing patterns through phase diagrams,Lyapunov exponents(LEs),and bifurcation diagrams.Secondly,the parameter related firing behaviors are described through two-parameter bifurcation diagrams.Subsequently,local attraction basins reveal multi-stability phenomena related to initial values.Moreover,the proposed model is implemented on a microcomputer-based ARM platform,and the experimental results correspond to the numerical simulations.Finally,the article explores the application of digital watermarking for medical images,illustrating its features of excellent imperceptibility,extensive key space,and robustness against attacks including noise and cropping.
基金Project supported by the National Natural Science Foundation of China(Grant No.71603146).
文摘Pedestrian self-organizing movement plays a significant role in evacuation studies and architectural design.Lane formation,a typical self-organizing phenomenon,helps pedestrian system to become more orderly,the majority of following behavior model and overtaking behavior model are imprecise and unrealistic compared with pedestrian movement in the real world.In this study,a pedestrian dynamic model considering detailed modelling of the following behavior and overtaking behavior is constructed,and a method of measuring the lane formation and pedestrian system order based on information entropy is proposed.Simulation and analysis demonstrate that the following and avoidance behaviors are important factors of lane formation.A high tendency of following results in good lane formation.Both non-selective following behavior and aggressive overtaking behavior cause the system order to decrease.The most orderly following strategy for a pedestrian is to overtake the former pedestrian whose speed is lower than approximately 70%of his own.The influence of the obstacle layout on pedestrian lane and egress efficiency is also studied with this model.The presence of a small obstacle does not obstruct the walking of pedestrians;in contrast,it may help to improve the egress efficiency by guiding the pedestrian flow and mitigating the reduction of pedestrian system orderliness.
基金supported by National Natural Science Foundation of China,China(No.51901117,51801116)Youth Innovation and Technology Support Program of Shandong Provincial Colleges and Universities,China(No.2020KJA002)+2 种基金Youth Fund of Shandong Academy of Sciences,China(2020QN0021)Innovation Pilot Project for Fusion of Science,Education and Industry(International Cooperation)from Qilu University of Technology(Shandong Academy of Sciences),China(No.2020KJC-GH03)Several Policies on Promoting Collaborative Innovation and Industrialization of Achievements in Universities and Research Institutes,China(No.2019GXRC030)。
文摘In an effort to clarify the formation mechanism of LPSO structure in Mg-Y-Zn alloy,the chemical environment and structural ordering in liquid Mg-rich Mg-Y-Zn system are investigated with the aid of ab-initio molecular dynamics simulation.In liquid Mg-rich Mg-Y alloys,the strong Mg-Y interaction is determined,which promotes the formation of fivefold symmetric local structure.For Mg-Zn alloys,the weak Mg-Zn interaction results in the fivefold symmetry weakening in the liquid structure.Due to the coexistence of Y and Zn,the strong attractive interaction is introduced in liquid Mg-Y-Zn ternary alloy,and contributes to the clustering of Mg,Y,Zn launched from Zn.What is more,the distribution of local structures becomes closer to that in pure Mg compared with that in binary Mg-Y and Mg-Zn alloys.These results should relate to the origins of the Y/Zn segregation zone and close-packed stacking mode in LPSO structure,which provides a new insight into the formation mechanism of LPSO structure at atomic level.
基金supported by the NNSF of China(12261065)the NSF of Inner Mongolia(2022MS01005)+1 种基金the Basic Science Research Fund of the Universities Directly under the Inner Mongolia Autonomous Re-gion(JY20220084)the Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region(NMGIRT2317).
文摘In this paper,we investigate the reverse order law for Drazin inverse of three bound-ed linear operators under some commutation relations.Moreover,the Drazin invertibility of sum is also obtained for two bounded linear operators and its expression is presented.
文摘This paper is devoted to find the numerical solutions of one dimensional general nonlinear system of third-order boundary value problems (BVPs) for the pair of functions using Galerkin weighted residual method. We derive mathematical formulations in matrix form, in detail, by exploiting Bernstein polynomials as basis functions. A reasonable accuracy is found when the proposed method is used on few examples. At the end of the study, a comparison is made between the approximate and exact solutions, and also with the solutions of the existing methods. Our results converge monotonically to the exact solutions. In addition, we show that the derived formulations may be applicable by reducing higher order complicated BVP into a lower order system of BVPs, and the performance of the numerical solutions is satisfactory. .
基金funding supports from the National Key R&D Program of China(Grant Nos.2022YFB2404400 and 2019YFA0308500)Beijing Natural Science Foundation(Z190010)National Natural Science Foundation of China(Grant Nos.51991344,52025025,52072400,and 52002394)。
文摘Understanding the structural origin of the competition between oxygen 2p and transition-metal 3d orbitals in oxygen-redox(OR)layered oxides is eminently desirable for exploring reversible and high-energy-density Li/Na-ion cathodes.Here,we reveal the correlation between cationic ordering transition and OR degradation in ribbon-ordered P3-Na_(0.6)Li_(0.2)Mn_(0.8)O_(2) via in situ structural analysis.Comparing two different voltage windows,the OR capacity can be improved approximately twofold when suppressing the in-plane cationic ordering transition.We find that the intralayer cationic migration is promoted by electrochemical reduction from Mn^(4+)to Jahn–Teller Mn^(3+)and the concomitant NaO_(6) stacking transformation from triangular prisms to octahedra,resulting in the loss of ribbon ordering and electrochemical decay.First-principles calculations reveal that Mn^(4+)/Mn^(3+)charge ordering and alignment of the degenerate eg orbital induce lattice-level collective Jahn–Teller distortion,which favors intralayer Mn-ion migration and thereby accelerates OR degradation.These findings unravel the relationship between in-plane cationic ordering and OR reversibility and highlight the importance of superstructure protection for the rational design of reversible OR-active layered oxide cathodes.
基金financially supported by the National Natural Science Foundation of China(Project No.51874336)the National Key Technologies Research and Development Program of China during the 13th Five-Year Plan Period(Project No.2017ZX005030005)。
文摘The reaction order plays a crucial role in evaluating the response rate of acid-rock.However,the conventional two-scale model typically assumes that the reaction order is constant as one,which can lead to significant deviations from reality.To address this issue,this study proposes a novel multi-order dynamic model for acid-rock reaction by combining rotating disk experimental data with theoretical derivation.Through numerical simulations,this model allows for the investigation of the impact of acidification conditions on different orders of reaction,thereby providing valuable insights for on-site construction.The analysis reveals that higher response orders require higher optimal acid liquid flow rates,and lower optimal H+diffusion coefficients,and demonstrate no significant correlation with acid concentration.Consequently,it is recommended to increase the displacement and use high-viscosity acid for reservoirs with high calcite content,while reducing the displacement and using low-viscosity acid for reservoirs with high dolomite content.
基金the framework of the State Program AAAA-A20-120020690030-5.
文摘Magnetic fluids,also known as ferrofluids,are versatile functional materials with a wide range of applications.These applications span from industrial uses such as vacuum seals,actuators,and acoustic devices to medical uses,including serving as contrast agents for magnetic resonance imaging(MRI),delivering medications to specific locations within the body,and magnetic hyperthermia for cancer treatment.The use of a non-wettable immiscible liquid substrate to support a layer of magnetic fluid opens up new possibilities for studying various fluid flows and related instabilities in multi-phase systems with both a free surface and an interface.The presence of two deformable boundaries within a ferrofluid layer significantly reduces the critical magnetic field strength required to transform the layer into an organized system of drops or polygonal figures evolving according to the intensity,frequency and direction of the considered magnetic field.This paper experimentally investigates this problem by assuming a uniform magnetic field perpendicular to the surface.This specific subject has not been previously explored experimentally.The critical magnetic field intensity required to destabilize the ferrofluid layer is determined based on the layer’s thickness and the fluid’s initial magnetic susceptibility.It is demonstrated that the critical magnetic field strength needed to disrupt the initially continuous ferrofluid layer increases with the layer’s thickness.Conversely,an increase in the ferrofluid’s magnetic susceptibility results in a decrease in the critical magnetic field strength.The emerging droplet structures are analyzed in terms of the number of drops,their size,and the periodicity of their arrangement.The number of droplets formed depends on the initial thickness of the layer,the presence or absence of a stable rupture in the upper layer,and the rate at which the magnetic field strength is increased to the critical value.A characteristic viscous time is proposed to evaluate the decomposition of the ferrofluid layer,which depends on the duration of the magnetic field’s application.The experimental data on the instability of a ferrofluid layer on a liquid substrate are compared with the theoretical results from the study of“magnetic fluid sandwich structures”conducted by Rannacher and Engel.This comparison highlights the similarities and differences between experimental observations and theoretical predictions,providing a deeper understanding of the behavior of ferrofluid layers under the influence of magnetic fields.
基金Ministry of Trade,Industry and Energy,Grant/Award Number:20010095Korea Evaluation Institute of Industrial Technology,Grant/Award Number:20012341。
文摘Lithium-sulfur batteries(LSBs)have drawn significant attention owing to their high theoretical discharge capacity and energy density.However,the dissolution of long-chain polysulfides into the electrolyte during the charge and discharge process(“shuttle effect”)results in fast capacity fading and inferior electrochemical performance.In this study,Mn_(2)O_(3)with an ordered mesoporous structure(OM-Mn_(2)O_(3))was designed as a cathode host for LSBs via KIT-6 hard templating,to effectively inhibit the polysulfide shuttle effect.OM-Mn_(2)O_(3)offers numerous pores to confine sulfur and tightly anchor the dissolved polysulfides through the combined effects of strong polar-polar interactions,polysulfides,and sulfur chain catenation.The OM-Mn_(2)O_(3)/S composite electrode delivered a discharge capacity of 561 mAh g^(-1) after 250 cycles at 0.5 C owing to the excellent performance of OM-Mn_(2)O_(3).Furthermore,it retained a discharge capacity of 628mA h g^(-1) even at a rate of 2 C,which was significantly higher than that of a pristine sulfur electrode(206mA h g^(-1)).These findings provide a prospective strategy for designing cathode materials for high-performance LSBs.
基金supported by the National Natural Science Foundation of China(52370041)National Natural Science Foundation of China(21976134 and 21707104)State Key Laboratory of Pollution treatment and Resource Reuse Foundation(NO.PCRRK21001).
文摘To meet the growing emission of water contaminants,the development of new materials that enhance the efficiency of the water treatment system is urgent.Ordered mesoporous materials provide opportunities in environmental processing applications due to their exceptionally high surface areas,large pore sizes,and enough pore volumes.These properties might enhance the performance of materials concerning adsorption/catalysis capability,durability,and stability.In this review,we enumerate the ordered mesoporous materials as adsorbents/catalysts and their modifications in water pollution treatment from the past decade,including heavy metals(Hg^(2+),Pb^(2+),Cd^(2+),Cr^(6+),etc.),toxic anions(nitrate,phosphate,fluoride,etc.),and organic contaminants(organic dyes,antibiotics,etc.).These contributions demonstrate a deep understanding of the synergistic effect between the incorporated framework and homogeneous active centers.Besides,the challenges and perspectives of the future developments of ordered mesoporous materials in wastewater treatment are proposed.This work provides a theoretical basis and complete summary for the application of ordered mesoporous materials in the removal of contaminants from aqueous solutions.
基金financially supported by the National Natural Science Foundation of China(Nos.51971017,52271003,52071024,52001184,and 52101188)the National Science Fund for distinguished Young Scholars,China(No.52225103)+3 种基金the Funds for Creative Research Groups of China(No.51921001)the National Key Research and Development Program of China(No.2022YFB4602101)the Projects of International Cooperation and Exchanges NSFC(No.52061135207)the Fundamental Research Funds for the Central Universities,China(No.FRF-TP-22-130A1)。
文摘Short-range ordering(SRO)is one of the most important structural features of high entropy alloys(HEAs).However,the chemical and structural analyses of SROs are very difficult due to their small size,complexed compositions,and varied locations.Transmission electron microscopy(TEM)as well as its aberration correction techniques are powerful for characterizing SROs in these compositionally complex alloys.In this short communication,we summarized recent progresses regarding characterization of SROs using TEM in the field of HEAs.By using advanced TEM techniques,not only the existence of SROs was confirmed,but also the effect of SROs on the deformation mechanism was clarified.Moreover,the perspective related to application of TEM techniques in HEAs are also discussed.