THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between c...THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.展开更多
This study introduces a new ocean surface friction velocity scheme and a modified Thompson cloud microphysics parameterization scheme into the CMA-TYM model.The impact of these two parameterization schemes on the pred...This study introduces a new ocean surface friction velocity scheme and a modified Thompson cloud microphysics parameterization scheme into the CMA-TYM model.The impact of these two parameterization schemes on the prediction of the movement track and intensity of Typhoon Kompasu in 2021 is examined.Additionally,the possible reasons for their effects on tropical cyclone(TC)intensity prediction are analyzed.Statistical results show that both parameterization schemes improve the predictions of Typhoon Kompasu’s track and intensity.The influence on track prediction becomes evident after 60 h of model integration,while the significant positive impact on intensity prediction is observed after 66 h.Further analysis reveals that these two schemes affect the timing and magnitude of extreme TC intensity values by influencing the evolution of the TC’s warm-core structure.展开更多
The moving morphable component(MMC)topology optimization method,as a typical explicit topology optimization method,has been widely concerned.In the MMC topology optimization framework,the surrogate material model is m...The moving morphable component(MMC)topology optimization method,as a typical explicit topology optimization method,has been widely concerned.In the MMC topology optimization framework,the surrogate material model is mainly used for finite element analysis at present,and the effectiveness of the surrogate material model has been fully confirmed.However,there are some accuracy problems when dealing with boundary elements using the surrogate material model,which will affect the topology optimization results.In this study,a boundary element reconstruction(BER)model is proposed based on the surrogate material model under the MMC topology optimization framework to improve the accuracy of topology optimization.The proposed BER model can reconstruct the boundary elements by refining the local meshes and obtaining new nodes in boundary elements.Then the density of boundary elements is recalculated using the new node information,which is more accurate than the original model.Based on the new density of boundary elements,the material properties and volume information of the boundary elements are updated.Compared with other finite element analysis methods,the BER model is simple and feasible and can improve computational accuracy.Finally,the effectiveness and superiority of the proposed method are verified by comparing it with the optimization results of the original surrogate material model through several numerical examples.展开更多
The operational efficiency of membrane electrode assemblies in direct liquid fuel cells is critically dependent on the fuel purity in the anode compartment.To address the inherent challenge of fuel mixing problem in a...The operational efficiency of membrane electrode assemblies in direct liquid fuel cells is critically dependent on the fuel purity in the anode compartment.To address the inherent challenge of fuel mixing problem in alcohol systems,we propose a rational catalyst design strategy focusing on morphological and compositional optimization.Sodium borohydride-derived PtCuMo alloy aerogels(AA)exhibit abundant grain boundary defects,while solvothermally prepared nanowire arrays(NA)maintain excellent single-crystalline characteristics.Density functional theory calculations demonstrate that engineered grain boundaries can effectively broaden the adsorption energy window for key reaction intermediates,enabling superior adaptability to diverse catalytic pathways.By precisely controlling Cu content,we identified Pt_(3)Cu_(3)Mo_(0.5)AA as the optimal catalyst configuration,demonstrating 150% enhancement in methanol oxidation reaction activity compared to Pt_(3)Cu_(6)Mo_(0.5)NA(1.5 vs.0.6 A·mg_(Pt)^(-1))and 17% improvement in ethanol oxidation reaction performance versus Pt_(3)Cu_(1)Mo_(0.5)NA(0.82 vs.0.70 A·mg_(Pt)^(-1)).Practical application testing using gas diffusion electrodes(anode loading:0.85 mg_(Pt)·cm^(-2))achieved a mass-specific power density of 14.14 W·g_(Pt)^(-1)in 1:1 methanol/ethanol blends,representing a 3.5-fold improvement over commercial Pt/C benchmarks.This work establishes a fundamental framework for developing highperformance,broad-spectrum electrocatalysts in advanced fuel cell systems.展开更多
In conventional higher-order topological insulators(HOTIs),the emergence of topological states can be explained by using the nonzero bulk polarization index.However,corner states emerge in HOTIs with incomplete bounda...In conventional higher-order topological insulators(HOTIs),the emergence of topological states can be explained by using the nonzero bulk polarization index.However,corner states emerge in HOTIs with incomplete boundary unit cells(i.e.,boundary defects)even though the bulk polarization is zero,which challenges the conventional understanding of HOTIs.Here,based on a Kekul´e-distorted honeycomb lattice with incomplete unit cells,we reveal that incomplete unit cells exhibit fractional charges through the analysis of Wannier centers by developing a compensation method and creating the concept of Wannier center domain(WCD)which is the smallest region that one Wannier center occupies.This method compensates for the missing parts of these boundary incomplete unit cells with additional WCDs to make them complete.The compensated WCDs automatically carry the corresponding charge,and this charge together with that of the incomplete unit cell constitutes the total charge of the complete unit cell after compensation.We conclude that the emergence of corner states is attributed to the filling anomaly,which is a fundamental mechanism.Our results refresh the understanding of HOTIs,especially those with structural discontinuities,and provide a novel design for topological states which have application value in producing optical functional devices.展开更多
Cobalt-free LiNiO_(2)(LNO)is considered a promising cathode for its high energy density and costeffectiveness.However,its structural instability under deep delithiation severely limits practical application in nextgen...Cobalt-free LiNiO_(2)(LNO)is considered a promising cathode for its high energy density and costeffectiveness.However,its structural instability under deep delithiation severely limits practical application in nextgeneration batteries.Herein,we propose a high-valence Mo6+doping strategy to simultaneously improve mechanical robustness and electrochemical stability.By stabilizing intergranular interfaces,this method effectively suppresses mechanical degradation induced by lattice strain under deep delithiation.The modified cathode exhibits exceptional electrochemical performance,achieving a specific capacity of 234 mAh·g^(-1)at 0.1 C with 83.4% retention over 100 cycles at 45℃ in lithium-ion batteries(LIBs).Notably,it maintains comparable efficacy in all-solid-state batteries(ASSBs),delivering 239 mAh·g^(-1)at 0.05 C and 82.8% retention after 300 cycles.Density functional theory(DFT)calculations demonstrate a pronounced rise in oxygen vacancy formation energy,increasing from 1.42 to 3.27 eV.These findings offer valuable insights into overcoming the kinetic performance limitations of cobalt-free LNO under deep delithiation conditions.展开更多
In order to better describe the phenomenon of biological invasion,this paper introduces a free boundary model of biological invasion.Firstly,the right free boundary is added to the equation with logistic terms.Secondl...In order to better describe the phenomenon of biological invasion,this paper introduces a free boundary model of biological invasion.Firstly,the right free boundary is added to the equation with logistic terms.Secondly,the existence and uniqueness of local solutions are proved by the Sobolev embedding theorem and the comparison principle.Finally,according to the relevant research data and contents of red fire ants,the diffusion area and nest number of red fire ants were simulated without external disturbance.This paper mainly simulates the early diffusion process of red fire ants.In the early diffusion stage,red fire ants grow slowly and then spread over a large area after reaching a certain number.展开更多
The combination of dual-main-phase(DMP)(Nd,Ce)-Fe-B magnets and grain boundary diffusion process(GBDP)is currently a research topic for obtaining high-cost performance materials in rare earth permanent magnet fields.T...The combination of dual-main-phase(DMP)(Nd,Ce)-Fe-B magnets and grain boundary diffusion process(GBDP)is currently a research topic for obtaining high-cost performance materials in rare earth permanent magnet fields.The novel structural features of GBDP(Nd,Ce)-Fe-B magnets give a version of different domain reversal processes from those of non-diffused magnets.In this work,the in-situ magnetic domain evolution of the DMP magnets was observed at elevated temperatures,and the temperature demagnetization and coercivity mechanism of the GBDP dual-main-phase(Nd,Ce)-Fe-B magnets are discussed.The results show that the shell composition of different types of grains in DMP magnets is similar,while the magnetic microstructure results indicate the Ce-rich grains tend to demagnetize first.Dy-rich shell with a high anisotropic field caused by GBDP leads to an increase in the nucleation field,which enhances the coercivity.It is found that much more grains exhibit single domain characteristics in the remanent state for GBDP dual-main-phase(Nd,Ce)-Fe-B magnets.In addition,the grains that undergo demagnetization first are Ce-rich or Nd-rich grains,which is different from that of non-diffused magnets.These results were not found in previous studies but can be intuitively characterized from the perspective of magnetic domains in this work,providing a new perspective and understanding of the performance improvement of magnetic materials.展开更多
Grain boundary diffusion technology is pivotal in the preparation of high-performance NdFeB magnets.This study investigates the factors that affect the efficiency of grain boundary diffusion,starting from the properti...Grain boundary diffusion technology is pivotal in the preparation of high-performance NdFeB magnets.This study investigates the factors that affect the efficiency of grain boundary diffusion,starting from the properties of the diffusion matrix.Through the adjustment of the sintering process,we effectively prepared magnets with varied densities that serve as the matrix for grain boundary diffusion with TbH,diffusion.The mobility characteristics of the Nd-rich phase during the densification stage are leveraged to ensure a more extensive distribution of heavy rare earth elements within the magnets.According to the experimental results,the increase in coercivity of low-density magnets after diffusion is significantly greater than that of relatively high-density magnets.The coercivity values measured are 805.32 kA/m for low-density magnets and 470.3 kA/m for high-density magnets.Additionally,grain boundary diffusion notably enhances the density of initial low-density magnets,addressing the issue of low density during the sintering stage.Before the diffusion treatment,the Nd-rich phases primarily concentrate at the triangular grain boundaries,resulting in an increased number of cavity defects in the magnets.These cavity defects contain atoms in a higher energy state,making them more prone to transition.Consequently,the diffusion activation energy at the void defects is lower than the intracrystalline diffusion activation energy,accelerating atom diffusion.The presence of larger cavities also provides more space for atom migration,thereby promoting the diffusion process.After the diffusion treatment,the proportion of bulk Nd-rich phases significantly decreases,and they infiltrate between the grains to fill the cavity defects,forming continuous fine grain boundaries.Based on these observations,the study aims to explore how to utilize this information to develop an efficient technique for grain boundary diffusion.展开更多
Asymmetric tilt boundaries on conventional twin boundaries(TBs)are significant for understanding the role of twins on coordinating plastic deformation in many metallic alloys.However,the formation modes of many asymme...Asymmetric tilt boundaries on conventional twin boundaries(TBs)are significant for understanding the role of twins on coordinating plastic deformation in many metallic alloys.However,the formation modes of many asymmetric tilt boundaries are hard to be accounted for based on traditional theoretical models,and the corresponding solute segregation is complex.Herein,atomic structures of a specific asymmetric boundary on{1012}TBs were reveled using aberration-corrected high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM),molecular dynamics(MD)and density functional theory(DFT)simulations.Reaction between<a60>M dislocations and the{1012}TB can generate a~61°/25°asymmetric tilt boundary.The segregation of Gd and Zn atoms is closely related to the aggregateddislocations and the interfacial interstices of the asymmetric tilt boundary,which is energetically favorable in reducing the total system energy.展开更多
Fast and accurate transient stability analysis is crucial to power system operation.With high penetration level of wind power resources,practical dynamic security region(PDSR)with hyper plane expression has outstandin...Fast and accurate transient stability analysis is crucial to power system operation.With high penetration level of wind power resources,practical dynamic security region(PDSR)with hyper plane expression has outstanding advantages in situational awareness and series of optimization problems.The precondition of obtaining accurate PDSR boundary is to locate sufficient points around the boundary(critical points).Therefore,this paper proposes a space division and Wasserstein generative adversarial network with gra-dient penalty(WGAN-GP)based fast generation method of PDSR boundary.First,the typical differential topological characterizations of dynamic security region(DSR)provide strong theoretical foundation that the interior of DSR is hole-free and the boundaries of DSR are tight and knot-free.Then,the space division method is proposed to calculate critical operation area where the PDSR boundary is located,tremen-dously compressing the search space to locate critical points and improving the confidence level of boundary fitting result.Furthermore,the WGAN-GP model is utilized to fast obtain large number of criti-cal points based on learning the data distribution of the small training set aforementioned.Finally,the PDSR boundary with hyperplanes is fitted by the least square method.The case study is tested on the Institute of Electrical and Electronics Engineers(IEEE)39-bus system and the results verify the accuracy and efficiency of the proposed method.展开更多
To explore the relationship between dynamic characteristics and wake patterns,numerical simulations were conducted on three equal-diameter cylinders arranged in an equilateral triangle.The simulations varied reduced v...To explore the relationship between dynamic characteristics and wake patterns,numerical simulations were conducted on three equal-diameter cylinders arranged in an equilateral triangle.The simulations varied reduced velocities and gap spacing to observe flow-induced vibrations(FIVs).The immersed boundary–lattice Boltzmann flux solver(IB–LBFS)was applied as a numerical solution method,allowing for straightforward application on a simple Cartesian mesh.The accuracy and rationality of this method have been verified through comparisons with previous numerical results,including studies on flow past three stationary circular cylinders arranged in a similar pattern and vortex-induced vibrations of a single cylinder across different reduced velocities.When examining the FIVs of three cylinders,numerical simulations were carried out across a range of reduced velocities(3.0≤Ur≤13.0)and gap spacing(L=3D,4D,and 5D).The observed vibration response included several regimes:the desynchronization regime,the initial branch,and the lower branch.Notably,the transverse amplitude peaked,and a double vortex street formed in the wake when the reduced velocity reached the lower branch.This arrangement of three cylinders proved advantageous for energy capture as the upstream cylinder’s vibration response mirrored that of an isolated cylinder,while the response of each downstream cylinder was significantly enhanced.Compared to a single cylinder,the vibration and flow characteristics of this system are markedly more complex.The maximum transverse amplitudes of the downstream cylinders are nearly identical and exceed those observed in a single-cylinder set-up.Depending on the gap spacing,the flow pattern varied:it was in-phase for L=3D,antiphase for L=4D,and exhibited vortex shedding for L=5D.The wake configuration mainly featured double vortex streets for L=3D and evolved into two pairs of double vortex streets for L=5D.Consequently,it well illustrates the coupling mechanism that dynamics characteristics and wake vortex change with gap spacing and reduced velocities.展开更多
The microstructure of(Nd,Ce)-Fe-B sintered magnets with different diffusion depths was characterized by a magnetic force microscope,and the relationship between the magnetic properties and the local structure of grain...The microstructure of(Nd,Ce)-Fe-B sintered magnets with different diffusion depths was characterized by a magnetic force microscope,and the relationship between the magnetic properties and the local structure of grain boundary diffused magnets is discussed.The domains perpendicular to the c-axis(easy magnetization direction)show a typical maze-like pattern,while those parallel to the c-axis show the characte ristics of plate domains.The significant gradient change is shown in the concentration of Dy with the direction of diffusion from the surface to the interior.Dy diffuses along grain boundaries and(Dy,Nd)_(2)Fe_(14)B layer with a high anisotropy field formed around the grains.Through in-situ electron probe micro-analysis/magnetic force microscopy(EPMA/MFM),it is found that the average domain width decreases,and the proportion of single domain grains increases as diffusion depth increases.This is caused by both the change of concentration and distribution of Dy.The grain boundary diffusion process changes the microstructure and microchemistry inside the magnet,and these local magnetism differences can be reflected by the configuration of the magnetic domain structure.展开更多
The grain boundary diffusion process(GBDP)has proven to be an effective method for enhancing the coercivity of sintered Nd-Fe-B magnets.However,the limited diffusion depth and thicker shell struc-ture have impeded the...The grain boundary diffusion process(GBDP)has proven to be an effective method for enhancing the coercivity of sintered Nd-Fe-B magnets.However,the limited diffusion depth and thicker shell struc-ture have impeded the further development of magnetic properties.Currently,the primary debates re-garding the mechanism of GBDP with Tb revolve around the dissolution-solidification mechanism and the atomic substitution mechanism.To clarify this mechanism,the microstructure evolution of sintered Nd-Fe-B magnets during the heating process of GBDP has been systematically studied by quenching at different tem peratures.In this study,it was found that the formation of TbFe_(2) phase is related to the dis-solution of _(2)Fe_(14)B grains during GBDP with Tb.The theory of mixing heat and phase separation further confirms that the Nd_(2)Fe_(14)B phase dissolves to form a mixed phase of Nd and TbFe_(2),which then solidifies into the(Nd,Tb)_(2)Fe_(14)B phase.Based on the discovery of the TbFe_(2) phase,the dissolution-solidification mechanism is considered the primary mechanism for GBDP.This is supported by the elemental content of the two typical core-shell structures observed.展开更多
This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo sim...This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations.Two segregation mechanisms,substitutional and interstitial mechanisms,are observed.The intergranular defects,including dislocations,steps and vacancies,and the intervals in structural units are conductive to the prevalence of interstitial mechanism.And substitutional mechanism is favored by the highly ordered twin GBs.Furthermore,the two mechanisms affect the GB structure differently.It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one,and often leads to a segregation level being up to about 6 times higher than the latter.These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures,and clarify the correlation among intergranular structures,segregation mechanisms and kinetics.展开更多
Three types of NdFeB magnets with the same composition and different grain sizes were prepared,and then the grain boundary diffusion was conducted using metal Tb under the same technical parameters.The effect of grain...Three types of NdFeB magnets with the same composition and different grain sizes were prepared,and then the grain boundary diffusion was conducted using metal Tb under the same technical parameters.The effect of grain size on the grain boundary diffusion process and properties of sintered NdFeB magnets was investigated.The diffusion process was assessed using X-ray diffractometer,field emission scanning electron microscope,and electron probe microanalyzer.The magnetic properties of the magnet before and after diffusion were investigated.The results show that the grain refinement of the magnet leads to higher Tb utilization efficiency and results in higher coercivity at different temperatures.It can be attributed to the formation of a deeper and more complete core-shell structure,resulting in better magnetic isolation and higher anisotropy of the Nd_(2)Fe_(14)B grains.This work may shed light on developing high coercivity with low heavy rare earth elements through grain refinement.展开更多
Pb(Zr,Ti)O_(3)-Pb(Zn_(1/3)Nb_(2/3))O_(3) (PZT-PZN) based ceramics, as important piezoelectric materials, have a wide range of applications in fields such as sensors and actuators, thus the optimization of their piezoe...Pb(Zr,Ti)O_(3)-Pb(Zn_(1/3)Nb_(2/3))O_(3) (PZT-PZN) based ceramics, as important piezoelectric materials, have a wide range of applications in fields such as sensors and actuators, thus the optimization of their piezoelectric properties has been a hot research topic. This study investigated the effects of phase boundary engineering and domain engineering on (1-x)[0.8Pb(Zr_(0.5)Ti_(0.5))O_(3)-0.2Pb(Zn_(1/3)Nb_(2/3))O_(3)]-xBi(Zn_(0.5)Ti_(0.5))O_(3) ((1-x)(0.8PZT-0.2PZN)- xBZT) ceramic to obtain excellent piezoelectric properties. The crystal phase structure and microstructure of ceramic samples were characterized. The results showed that all samples had a pure perovskite structure, and the addition of BZT gradually increased the grain size. The addition of BZT caused a phase transition in ceramic samples from the morphotropic phase boundary (MPB) towards the tetragonal phase region, which is crucial for optimizing piezoelectric properties. By adjusting content of BZT and precisely controlling position of the phase boundary, the piezoelectric performance can be optimized. Domain structure is one of the key factors affecting piezoelectric performance. By using domain engineering techniques to optimize grain size and domain size, piezoelectric properties of ceramic samples have been significantly improved. Specifically, excellent piezoelectric properties (piezoelectric constant d_(33)=320 pC/N, electromechanical coupling factor kp=0.44) were obtained simultaneously for x=0.08. Based on experimental results and theoretical analysis, influence mechanisms of phase boundary engineering and domain engineering on piezoelectric properties were explored. The study shows that addition of BZT not only promotes grain growth, but also optimizes the domain structure, enabling the polarization reversal process easier, thereby improving piezoelectric properties. These research results not only provide new ideas for the design of high-performance piezoelectric ceramics, but also lay a theoretical foundation for development of related electronic devices.展开更多
Due to the coexistence of compressibility,viscosity,and threedimensional effects,laminar flow is difficult to maintain for high-speed boundary layer on complex geometries.The unstable disturbance waves in the boundary...Due to the coexistence of compressibility,viscosity,and threedimensional effects,laminar flow is difficult to maintain for high-speed boundary layer on complex geometries.The unstable disturbance waves in the boundary layer are excited and rapidly increase during the receptivity process,so sufficiently large Reynolds stress causes the basic flow velocity profile to change,and the formation of turbulence is inevitable.展开更多
The diffuse-interface immersed boundary method(IBM)possesses excellent capabilities for simulating flows around complex geometries and moving boundaries.In this method,the flow field is solved on a fixed Cartesian mes...The diffuse-interface immersed boundary method(IBM)possesses excellent capabilities for simulating flows around complex geometries and moving boundaries.In this method,the flow field is solved on a fixed Cartesian mesh,while the solid boundary is discretized into a series of Lagrangian points immersed in the flow field.The boundary condition is implemented by introducing a force term into the momentum equation,and the interaction between the immersed boundary and the fluid domain is achieved via an interpolation process.Over the past decades,the diffuse-interface IBM has gained popularity and spawned many variants,effectively handling a wide range of flow problems from isothermal to thermal flows,from laminar to turbulent flows,and from complex geometries to fluidstructure interaction scenarios.This paper first outlines the basic principles of the diffuse-interface IBM,then highlights recent advancements achieved by the authors’research group,and finally shows the method’s excellent numerical performance and wide applicability through several case studies involving complex moving boundary problems.展开更多
Following votes by the Valanginian Working Group,the International Subcommission on Cretaceous Stratigraphy and the International Commission on Stratigraphy,the Executive Committee of the International Union of Geolog...Following votes by the Valanginian Working Group,the International Subcommission on Cretaceous Stratigraphy and the International Commission on Stratigraphy,the Executive Committee of the International Union of Geological Sciences unanimously approved in December 2024 the Global Stratotype Section and Point(GSSP)for the Valanginian Stage(Cretaceous System).展开更多
基金The National Natural Science Foundation of China(Grant No.12462006)Beijing Institute of Structure and Environment Engineering Joint Innovation Fund(No.BQJJ202414).
文摘THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.
基金supported by the National Key R&D Program of China[grant number 2023YFC3008004]。
文摘This study introduces a new ocean surface friction velocity scheme and a modified Thompson cloud microphysics parameterization scheme into the CMA-TYM model.The impact of these two parameterization schemes on the prediction of the movement track and intensity of Typhoon Kompasu in 2021 is examined.Additionally,the possible reasons for their effects on tropical cyclone(TC)intensity prediction are analyzed.Statistical results show that both parameterization schemes improve the predictions of Typhoon Kompasu’s track and intensity.The influence on track prediction becomes evident after 60 h of model integration,while the significant positive impact on intensity prediction is observed after 66 h.Further analysis reveals that these two schemes affect the timing and magnitude of extreme TC intensity values by influencing the evolution of the TC’s warm-core structure.
基金supported by the Science and Technology Research Project of Henan Province(242102241055)the Industry-University-Research Collaborative Innovation Base on Automobile Lightweight of“Science and Technology Innovation in Central Plains”(2024KCZY315)the Opening Fund of State Key Laboratory of Structural Analysis,Optimization and CAE Software for Industrial Equipment(GZ2024A03-ZZU).
文摘The moving morphable component(MMC)topology optimization method,as a typical explicit topology optimization method,has been widely concerned.In the MMC topology optimization framework,the surrogate material model is mainly used for finite element analysis at present,and the effectiveness of the surrogate material model has been fully confirmed.However,there are some accuracy problems when dealing with boundary elements using the surrogate material model,which will affect the topology optimization results.In this study,a boundary element reconstruction(BER)model is proposed based on the surrogate material model under the MMC topology optimization framework to improve the accuracy of topology optimization.The proposed BER model can reconstruct the boundary elements by refining the local meshes and obtaining new nodes in boundary elements.Then the density of boundary elements is recalculated using the new node information,which is more accurate than the original model.Based on the new density of boundary elements,the material properties and volume information of the boundary elements are updated.Compared with other finite element analysis methods,the BER model is simple and feasible and can improve computational accuracy.Finally,the effectiveness and superiority of the proposed method are verified by comparing it with the optimization results of the original surrogate material model through several numerical examples.
基金financially supported by the National Natural Science Foundation of China(No.52073214)Guangxi Natural Science Fund for Distinguished Young Scholars(No.2024GXNSFFA010008).
文摘The operational efficiency of membrane electrode assemblies in direct liquid fuel cells is critically dependent on the fuel purity in the anode compartment.To address the inherent challenge of fuel mixing problem in alcohol systems,we propose a rational catalyst design strategy focusing on morphological and compositional optimization.Sodium borohydride-derived PtCuMo alloy aerogels(AA)exhibit abundant grain boundary defects,while solvothermally prepared nanowire arrays(NA)maintain excellent single-crystalline characteristics.Density functional theory calculations demonstrate that engineered grain boundaries can effectively broaden the adsorption energy window for key reaction intermediates,enabling superior adaptability to diverse catalytic pathways.By precisely controlling Cu content,we identified Pt_(3)Cu_(3)Mo_(0.5)AA as the optimal catalyst configuration,demonstrating 150% enhancement in methanol oxidation reaction activity compared to Pt_(3)Cu_(6)Mo_(0.5)NA(1.5 vs.0.6 A·mg_(Pt)^(-1))and 17% improvement in ethanol oxidation reaction performance versus Pt_(3)Cu_(1)Mo_(0.5)NA(0.82 vs.0.70 A·mg_(Pt)^(-1)).Practical application testing using gas diffusion electrodes(anode loading:0.85 mg_(Pt)·cm^(-2))achieved a mass-specific power density of 14.14 W·g_(Pt)^(-1)in 1:1 methanol/ethanol blends,representing a 3.5-fold improvement over commercial Pt/C benchmarks.This work establishes a fundamental framework for developing highperformance,broad-spectrum electrocatalysts in advanced fuel cell systems.
基金supported by the Natural Science Basic Research Program of Shaanxi Province (Grant Nos.2024JC-JCQN-06 and2025JC-QYCX-006)the National Natural Science Foundation of China (Grant No.12474337)Chinese Academy of Sciences Project (Grant Nos.E4BA270100,E4Z127010F,E4Z6270100,and E53327020D)。
文摘In conventional higher-order topological insulators(HOTIs),the emergence of topological states can be explained by using the nonzero bulk polarization index.However,corner states emerge in HOTIs with incomplete boundary unit cells(i.e.,boundary defects)even though the bulk polarization is zero,which challenges the conventional understanding of HOTIs.Here,based on a Kekul´e-distorted honeycomb lattice with incomplete unit cells,we reveal that incomplete unit cells exhibit fractional charges through the analysis of Wannier centers by developing a compensation method and creating the concept of Wannier center domain(WCD)which is the smallest region that one Wannier center occupies.This method compensates for the missing parts of these boundary incomplete unit cells with additional WCDs to make them complete.The compensated WCDs automatically carry the corresponding charge,and this charge together with that of the incomplete unit cell constitutes the total charge of the complete unit cell after compensation.We conclude that the emergence of corner states is attributed to the filling anomaly,which is a fundamental mechanism.Our results refresh the understanding of HOTIs,especially those with structural discontinuities,and provide a novel design for topological states which have application value in producing optical functional devices.
基金the Guangxi New Energy Vehicle Laboratory Special Project(No.GuikeAA23062079)the Special Project for Central Guidance of Local Science and Technology Development in Sichuan Province(No.2024ZYD0302).
文摘Cobalt-free LiNiO_(2)(LNO)is considered a promising cathode for its high energy density and costeffectiveness.However,its structural instability under deep delithiation severely limits practical application in nextgeneration batteries.Herein,we propose a high-valence Mo6+doping strategy to simultaneously improve mechanical robustness and electrochemical stability.By stabilizing intergranular interfaces,this method effectively suppresses mechanical degradation induced by lattice strain under deep delithiation.The modified cathode exhibits exceptional electrochemical performance,achieving a specific capacity of 234 mAh·g^(-1)at 0.1 C with 83.4% retention over 100 cycles at 45℃ in lithium-ion batteries(LIBs).Notably,it maintains comparable efficacy in all-solid-state batteries(ASSBs),delivering 239 mAh·g^(-1)at 0.05 C and 82.8% retention after 300 cycles.Density functional theory(DFT)calculations demonstrate a pronounced rise in oxygen vacancy formation energy,increasing from 1.42 to 3.27 eV.These findings offer valuable insights into overcoming the kinetic performance limitations of cobalt-free LNO under deep delithiation conditions.
基金Supported by National Natural Science Foundation of China(12101482)Postdoctoral Science Foundation of China(2022M722604)+2 种基金General Project of Science and Technology of Shaanxi Province(2023-YBSF-372)The Natural Science Foundation of Shaan Xi Province(2023-JCQN-0016)Shannxi Mathmatical Basic Science Research Project(23JSQ042)。
文摘In order to better describe the phenomenon of biological invasion,this paper introduces a free boundary model of biological invasion.Firstly,the right free boundary is added to the equation with logistic terms.Secondly,the existence and uniqueness of local solutions are proved by the Sobolev embedding theorem and the comparison principle.Finally,according to the relevant research data and contents of red fire ants,the diffusion area and nest number of red fire ants were simulated without external disturbance.This paper mainly simulates the early diffusion process of red fire ants.In the early diffusion stage,red fire ants grow slowly and then spread over a large area after reaching a certain number.
基金supported by the National Key Research and Development Program of China(Nos.2021YFB3503003,2021YFB3503100,and 2022YFB3505401).
文摘The combination of dual-main-phase(DMP)(Nd,Ce)-Fe-B magnets and grain boundary diffusion process(GBDP)is currently a research topic for obtaining high-cost performance materials in rare earth permanent magnet fields.The novel structural features of GBDP(Nd,Ce)-Fe-B magnets give a version of different domain reversal processes from those of non-diffused magnets.In this work,the in-situ magnetic domain evolution of the DMP magnets was observed at elevated temperatures,and the temperature demagnetization and coercivity mechanism of the GBDP dual-main-phase(Nd,Ce)-Fe-B magnets are discussed.The results show that the shell composition of different types of grains in DMP magnets is similar,while the magnetic microstructure results indicate the Ce-rich grains tend to demagnetize first.Dy-rich shell with a high anisotropic field caused by GBDP leads to an increase in the nucleation field,which enhances the coercivity.It is found that much more grains exhibit single domain characteristics in the remanent state for GBDP dual-main-phase(Nd,Ce)-Fe-B magnets.In addition,the grains that undergo demagnetization first are Ce-rich or Nd-rich grains,which is different from that of non-diffused magnets.These results were not found in previous studies but can be intuitively characterized from the perspective of magnetic domains in this work,providing a new perspective and understanding of the performance improvement of magnetic materials.
基金Project supported by the National Natural Science Foundation of China(52361033)National Key Research and Development Program(2022YFB3505400)+3 种基金Ministry of Industry and Information Technology Heavy Rare Earth Special Use of Sintered NdFeB Project(TC220H06J)Academic and Technical Leaders in Major Disciplines in Jiangxi Province(2022BCJ23007)Jiangxi Province Science and Technology Cooperation Key Project(20212BDH80007)Jiangxi Graduate Student Innovation Special Fund Project(YC2023-B213)。
文摘Grain boundary diffusion technology is pivotal in the preparation of high-performance NdFeB magnets.This study investigates the factors that affect the efficiency of grain boundary diffusion,starting from the properties of the diffusion matrix.Through the adjustment of the sintering process,we effectively prepared magnets with varied densities that serve as the matrix for grain boundary diffusion with TbH,diffusion.The mobility characteristics of the Nd-rich phase during the densification stage are leveraged to ensure a more extensive distribution of heavy rare earth elements within the magnets.According to the experimental results,the increase in coercivity of low-density magnets after diffusion is significantly greater than that of relatively high-density magnets.The coercivity values measured are 805.32 kA/m for low-density magnets and 470.3 kA/m for high-density magnets.Additionally,grain boundary diffusion notably enhances the density of initial low-density magnets,addressing the issue of low density during the sintering stage.Before the diffusion treatment,the Nd-rich phases primarily concentrate at the triangular grain boundaries,resulting in an increased number of cavity defects in the magnets.These cavity defects contain atoms in a higher energy state,making them more prone to transition.Consequently,the diffusion activation energy at the void defects is lower than the intracrystalline diffusion activation energy,accelerating atom diffusion.The presence of larger cavities also provides more space for atom migration,thereby promoting the diffusion process.After the diffusion treatment,the proportion of bulk Nd-rich phases significantly decreases,and they infiltrate between the grains to fill the cavity defects,forming continuous fine grain boundaries.Based on these observations,the study aims to explore how to utilize this information to develop an efficient technique for grain boundary diffusion.
基金supported by the Scientific and Technological Developing Scheme of Jilin Province under grants no.YDZJ202301ZYTS538the Chinese Academy of Sciences Youth Innovation Promotion Association under grants number 2023234+3 种基金the National Natural Science Foundation of China under grants number U21A20323the Scientific and Technological Developing Scheme of Jilin Province under grants no.SKL202302038the Major Scientific and Technological Projects of Hebei Province under grants No.23291001Zthe Scientific and Technology Project of Hanjiang District.
文摘Asymmetric tilt boundaries on conventional twin boundaries(TBs)are significant for understanding the role of twins on coordinating plastic deformation in many metallic alloys.However,the formation modes of many asymmetric tilt boundaries are hard to be accounted for based on traditional theoretical models,and the corresponding solute segregation is complex.Herein,atomic structures of a specific asymmetric boundary on{1012}TBs were reveled using aberration-corrected high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM),molecular dynamics(MD)and density functional theory(DFT)simulations.Reaction between<a60>M dislocations and the{1012}TB can generate a~61°/25°asymmetric tilt boundary.The segregation of Gd and Zn atoms is closely related to the aggregateddislocations and the interfacial interstices of the asymmetric tilt boundary,which is energetically favorable in reducing the total system energy.
基金funded in part by the National Key Research and Development Program of China(2020YFB0905900)in part by Science and Technology Project of State Grid Corporation of China(SGCC)The Key Technologies for Electric Internet of Things(SGTJDK00DWJS2100223).
文摘Fast and accurate transient stability analysis is crucial to power system operation.With high penetration level of wind power resources,practical dynamic security region(PDSR)with hyper plane expression has outstanding advantages in situational awareness and series of optimization problems.The precondition of obtaining accurate PDSR boundary is to locate sufficient points around the boundary(critical points).Therefore,this paper proposes a space division and Wasserstein generative adversarial network with gra-dient penalty(WGAN-GP)based fast generation method of PDSR boundary.First,the typical differential topological characterizations of dynamic security region(DSR)provide strong theoretical foundation that the interior of DSR is hole-free and the boundaries of DSR are tight and knot-free.Then,the space division method is proposed to calculate critical operation area where the PDSR boundary is located,tremen-dously compressing the search space to locate critical points and improving the confidence level of boundary fitting result.Furthermore,the WGAN-GP model is utilized to fast obtain large number of criti-cal points based on learning the data distribution of the small training set aforementioned.Finally,the PDSR boundary with hyperplanes is fitted by the least square method.The case study is tested on the Institute of Electrical and Electronics Engineers(IEEE)39-bus system and the results verify the accuracy and efficiency of the proposed method.
基金Supported by the National Natural Science Foundation of China(52201350,52201394,and 52271301)the Innovation Group Project of Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai)(Grant No.SML2022008).
文摘To explore the relationship between dynamic characteristics and wake patterns,numerical simulations were conducted on three equal-diameter cylinders arranged in an equilateral triangle.The simulations varied reduced velocities and gap spacing to observe flow-induced vibrations(FIVs).The immersed boundary–lattice Boltzmann flux solver(IB–LBFS)was applied as a numerical solution method,allowing for straightforward application on a simple Cartesian mesh.The accuracy and rationality of this method have been verified through comparisons with previous numerical results,including studies on flow past three stationary circular cylinders arranged in a similar pattern and vortex-induced vibrations of a single cylinder across different reduced velocities.When examining the FIVs of three cylinders,numerical simulations were carried out across a range of reduced velocities(3.0≤Ur≤13.0)and gap spacing(L=3D,4D,and 5D).The observed vibration response included several regimes:the desynchronization regime,the initial branch,and the lower branch.Notably,the transverse amplitude peaked,and a double vortex street formed in the wake when the reduced velocity reached the lower branch.This arrangement of three cylinders proved advantageous for energy capture as the upstream cylinder’s vibration response mirrored that of an isolated cylinder,while the response of each downstream cylinder was significantly enhanced.Compared to a single cylinder,the vibration and flow characteristics of this system are markedly more complex.The maximum transverse amplitudes of the downstream cylinders are nearly identical and exceed those observed in a single-cylinder set-up.Depending on the gap spacing,the flow pattern varied:it was in-phase for L=3D,antiphase for L=4D,and exhibited vortex shedding for L=5D.The wake configuration mainly featured double vortex streets for L=3D and evolved into two pairs of double vortex streets for L=5D.Consequently,it well illustrates the coupling mechanism that dynamics characteristics and wake vortex change with gap spacing and reduced velocities.
基金Project supported by the National Key Research and Development Program of China(2021YFB3503003,2021YFB3503100,2022YFB3505401)。
文摘The microstructure of(Nd,Ce)-Fe-B sintered magnets with different diffusion depths was characterized by a magnetic force microscope,and the relationship between the magnetic properties and the local structure of grain boundary diffused magnets is discussed.The domains perpendicular to the c-axis(easy magnetization direction)show a typical maze-like pattern,while those parallel to the c-axis show the characte ristics of plate domains.The significant gradient change is shown in the concentration of Dy with the direction of diffusion from the surface to the interior.Dy diffuses along grain boundaries and(Dy,Nd)_(2)Fe_(14)B layer with a high anisotropy field formed around the grains.Through in-situ electron probe micro-analysis/magnetic force microscopy(EPMA/MFM),it is found that the average domain width decreases,and the proportion of single domain grains increases as diffusion depth increases.This is caused by both the change of concentration and distribution of Dy.The grain boundary diffusion process changes the microstructure and microchemistry inside the magnet,and these local magnetism differences can be reflected by the configuration of the magnetic domain structure.
基金supported by the National Key Research and Development Program of China(2022YFB3505503)the National Natural Science Foundation of China(52201230)+2 种基金the Key R&D Program of Shandong Province(2022CXGC020307)the China Postdoctoral Science Foundation(2022M71204)the Beijing NOVA Program(Z211100002121092).
文摘The grain boundary diffusion process(GBDP)has proven to be an effective method for enhancing the coercivity of sintered Nd-Fe-B magnets.However,the limited diffusion depth and thicker shell struc-ture have impeded the further development of magnetic properties.Currently,the primary debates re-garding the mechanism of GBDP with Tb revolve around the dissolution-solidification mechanism and the atomic substitution mechanism.To clarify this mechanism,the microstructure evolution of sintered Nd-Fe-B magnets during the heating process of GBDP has been systematically studied by quenching at different tem peratures.In this study,it was found that the formation of TbFe_(2) phase is related to the dis-solution of _(2)Fe_(14)B grains during GBDP with Tb.The theory of mixing heat and phase separation further confirms that the Nd_(2)Fe_(14)B phase dissolves to form a mixed phase of Nd and TbFe_(2),which then solidifies into the(Nd,Tb)_(2)Fe_(14)B phase.Based on the discovery of the TbFe_(2) phase,the dissolution-solidification mechanism is considered the primary mechanism for GBDP.This is supported by the elemental content of the two typical core-shell structures observed.
基金supported by grants from the National Natural Science Foundation of China(Nos.52031017,51801237)the National Key Laboratory of Science and Technology on High-strength Structural Materials in Central South University,China(No.6142912200106).
文摘This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations.Two segregation mechanisms,substitutional and interstitial mechanisms,are observed.The intergranular defects,including dislocations,steps and vacancies,and the intervals in structural units are conductive to the prevalence of interstitial mechanism.And substitutional mechanism is favored by the highly ordered twin GBs.Furthermore,the two mechanisms affect the GB structure differently.It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one,and often leads to a segregation level being up to about 6 times higher than the latter.These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures,and clarify the correlation among intergranular structures,segregation mechanisms and kinetics.
基金Key Research and Development Program of Shandong Province(2021CXGC010310)Shandong Province Science and Technology Small and Medium Sized Enterprise Innovation Ability Enhancement Project(2023TSGC0287,2024TSGC0519)+1 种基金Shandong Provincial Natural Science Foundation(ZR2022ME222)National Natural Science Foundation of China(51702187)。
文摘Three types of NdFeB magnets with the same composition and different grain sizes were prepared,and then the grain boundary diffusion was conducted using metal Tb under the same technical parameters.The effect of grain size on the grain boundary diffusion process and properties of sintered NdFeB magnets was investigated.The diffusion process was assessed using X-ray diffractometer,field emission scanning electron microscope,and electron probe microanalyzer.The magnetic properties of the magnet before and after diffusion were investigated.The results show that the grain refinement of the magnet leads to higher Tb utilization efficiency and results in higher coercivity at different temperatures.It can be attributed to the formation of a deeper and more complete core-shell structure,resulting in better magnetic isolation and higher anisotropy of the Nd_(2)Fe_(14)B grains.This work may shed light on developing high coercivity with low heavy rare earth elements through grain refinement.
基金National Natural Science Foundation of China (52202139, 52072178)。
文摘Pb(Zr,Ti)O_(3)-Pb(Zn_(1/3)Nb_(2/3))O_(3) (PZT-PZN) based ceramics, as important piezoelectric materials, have a wide range of applications in fields such as sensors and actuators, thus the optimization of their piezoelectric properties has been a hot research topic. This study investigated the effects of phase boundary engineering and domain engineering on (1-x)[0.8Pb(Zr_(0.5)Ti_(0.5))O_(3)-0.2Pb(Zn_(1/3)Nb_(2/3))O_(3)]-xBi(Zn_(0.5)Ti_(0.5))O_(3) ((1-x)(0.8PZT-0.2PZN)- xBZT) ceramic to obtain excellent piezoelectric properties. The crystal phase structure and microstructure of ceramic samples were characterized. The results showed that all samples had a pure perovskite structure, and the addition of BZT gradually increased the grain size. The addition of BZT caused a phase transition in ceramic samples from the morphotropic phase boundary (MPB) towards the tetragonal phase region, which is crucial for optimizing piezoelectric properties. By adjusting content of BZT and precisely controlling position of the phase boundary, the piezoelectric performance can be optimized. Domain structure is one of the key factors affecting piezoelectric performance. By using domain engineering techniques to optimize grain size and domain size, piezoelectric properties of ceramic samples have been significantly improved. Specifically, excellent piezoelectric properties (piezoelectric constant d_(33)=320 pC/N, electromechanical coupling factor kp=0.44) were obtained simultaneously for x=0.08. Based on experimental results and theoretical analysis, influence mechanisms of phase boundary engineering and domain engineering on piezoelectric properties were explored. The study shows that addition of BZT not only promotes grain growth, but also optimizes the domain structure, enabling the polarization reversal process easier, thereby improving piezoelectric properties. These research results not only provide new ideas for the design of high-performance piezoelectric ceramics, but also lay a theoretical foundation for development of related electronic devices.
文摘Due to the coexistence of compressibility,viscosity,and threedimensional effects,laminar flow is difficult to maintain for high-speed boundary layer on complex geometries.The unstable disturbance waves in the boundary layer are excited and rapidly increase during the receptivity process,so sufficiently large Reynolds stress causes the basic flow velocity profile to change,and the formation of turbulence is inevitable.
基金partially supported by the National Natural Science Foundation of China(Nos.92271103,12202191)。
文摘The diffuse-interface immersed boundary method(IBM)possesses excellent capabilities for simulating flows around complex geometries and moving boundaries.In this method,the flow field is solved on a fixed Cartesian mesh,while the solid boundary is discretized into a series of Lagrangian points immersed in the flow field.The boundary condition is implemented by introducing a force term into the momentum equation,and the interaction between the immersed boundary and the fluid domain is achieved via an interpolation process.Over the past decades,the diffuse-interface IBM has gained popularity and spawned many variants,effectively handling a wide range of flow problems from isothermal to thermal flows,from laminar to turbulent flows,and from complex geometries to fluidstructure interaction scenarios.This paper first outlines the basic principles of the diffuse-interface IBM,then highlights recent advancements achieved by the authors’research group,and finally shows the method’s excellent numerical performance and wide applicability through several case studies involving complex moving boundary problems.
基金support of a project(2021-2023)funded by the Polish and French Ministries of foreign affairs(Partenariat Hubert Curien,cf.the current palaeomagnetic study that also includes the contribution of Chmielewski Andrezj,Iwanczuk Jolanta and Ploch Izabela from the Polish Geological Institute of Warsaw,colleagues who are hereby thanked)the CNRS SYSTER program(WOAW SYSTER French project,with the contribution of two students Lea Baubant and Durel Franchevel who are acknowledged),Project APVV-20-0079(Slovakian National Grant Agency,thanks to Diana Olveczka)and various grants from the Laboratoire de Geologie de Lyon.
文摘Following votes by the Valanginian Working Group,the International Subcommission on Cretaceous Stratigraphy and the International Commission on Stratigraphy,the Executive Committee of the International Union of Geological Sciences unanimously approved in December 2024 the Global Stratotype Section and Point(GSSP)for the Valanginian Stage(Cretaceous System).
