Computational simulation is an important technical means in research of nuclear fuel materials.Since nuclear fuel issues are inherently multi-scopic,it is imperative to study them with multi-scale simulation scheme.At...Computational simulation is an important technical means in research of nuclear fuel materials.Since nuclear fuel issues are inherently multi-scopic,it is imperative to study them with multi-scale simulation scheme.At present,the development of multi-scale simulation for nuclear fuel materials calls for a more systematic approach,in which lies the main purpose of this article.The most important thing in multi-scale simulation is to accurately formulate the goals to be achieved and the types of methods to be used.In this regard,we first summarize the basic principles and applicability of the simulation methods which are commonly used in nuclear fuel research and are based on different scales ranging from micro to macro,i.e.First-Principles(FP),Molecular Dynamics(MD),Kinetic Monte Carlo(KMC),Phase Field(PF),Rate Theory(RT),and Finite Element Method(FEM).And then we discuss the major material issues in this field,also ranging from micro-scale to macro-scale and covering both pellets and claddings,with emphasis on what simulation method would be most suitable for solving each of the issues.Finally,we give our prospective analysis and understanding about the feasible ways of multi-scale integration and relevant handicaps and challenges.展开更多
The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope ...The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.展开更多
Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer ...Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive welding.The microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at multi-scale.The results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or cracks.The phenomenon of grain refinement is observed in the vicinity of the two bonding interfaces.Furthermore,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate layer.The interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental results.MD simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental outcomes.The introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite plates.Furthermore,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.展开更多
Images taken in dim environments frequently exhibit issues like insufficient brightness,noise,color shifts,and loss of detail.These problems pose significant challenges to dark image enhancement tasks.Current approach...Images taken in dim environments frequently exhibit issues like insufficient brightness,noise,color shifts,and loss of detail.These problems pose significant challenges to dark image enhancement tasks.Current approaches,while effective in global illumination modeling,often struggle to simultaneously suppress noise and preserve structural details,especially under heterogeneous lighting.Furthermore,misalignment between luminance and color channels introduces additional challenges to accurate enhancement.In response to the aforementioned difficulties,we introduce a single-stage framework,M2ATNet,using the multi-scale multi-attention and Transformer architecture.First,to address the problems of texture blurring and residual noise,we design a multi-scale multi-attention denoising module(MMAD),which is applied separately to the luminance and color channels to enhance the structural and texture modeling capabilities.Secondly,to solve the non-alignment problem of the luminance and color channels,we introduce the multi-channel feature fusion Transformer(CFFT)module,which effectively recovers the dark details and corrects the color shifts through cross-channel alignment and deep feature interaction.To guide the model to learn more stably and efficiently,we also fuse multiple types of loss functions to form a hybrid loss term.We extensively evaluate the proposed method on various standard datasets,including LOL-v1,LOL-v2,DICM,LIME,and NPE.Evaluation in terms of numerical metrics and visual quality demonstrate that M2ATNet consistently outperforms existing advanced approaches.Ablation studies further confirm the critical roles played by the MMAD and CFFT modules to detail preservation and visual fidelity under challenging illumination-deficient environments.展开更多
Camouflaged Object Detection(COD)aims to identify objects that share highly similar patterns—such as texture,intensity,and color—with their surrounding environment.Due to their intrinsic resemblance to the backgroun...Camouflaged Object Detection(COD)aims to identify objects that share highly similar patterns—such as texture,intensity,and color—with their surrounding environment.Due to their intrinsic resemblance to the background,camouflaged objects often exhibit vague boundaries and varying scales,making it challenging to accurately locate targets and delineate their indistinct edges.To address this,we propose a novel camouflaged object detection network called Edge-Guided and Multi-scale Fusion Network(EGMFNet),which leverages edge-guided multi-scale integration for enhanced performance.The model incorporates two innovative components:a Multi-scale Fusion Module(MSFM)and an Edge-Guided Attention Module(EGA).These designs exploit multi-scale features to uncover subtle cues between candidate objects and the background while emphasizing camouflaged object boundaries.Moreover,recognizing the rich contextual information in fused features,we introduce a Dual-Branch Global Context Module(DGCM)to refine features using extensive global context,thereby generatingmore informative representations.Experimental results on four benchmark datasets demonstrate that EGMFNet outperforms state-of-the-art methods across five evaluation metrics.Specifically,on COD10K,our EGMFNet-P improves F_(β)by 4.8 points and reduces mean absolute error(MAE)by 0.006 compared with ZoomNeXt;on NC4K,it achieves a 3.6-point increase in F_(β).OnCAMO and CHAMELEON,it obtains 4.5-point increases in F_(β),respectively.These consistent gains substantiate the superiority and robustness of EGMFNet.展开更多
Accurate and efficient detection of building changes in remote sensing imagery is crucial for urban planning,disaster emergency response,and resource management.However,existing methods face challenges such as spectra...Accurate and efficient detection of building changes in remote sensing imagery is crucial for urban planning,disaster emergency response,and resource management.However,existing methods face challenges such as spectral similarity between buildings and backgrounds,sensor variations,and insufficient computational efficiency.To address these challenges,this paper proposes a novel Multi-scale Efficient Wavelet-based Change Detection Network(MewCDNet),which integrates the advantages of Convolutional Neural Networks and Transformers,balances computational costs,and achieves high-performance building change detection.The network employs EfficientNet-B4 as the backbone for hierarchical feature extraction,integrates multi-level feature maps through a multi-scale fusion strategy,and incorporates two key modules:Cross-temporal Difference Detection(CTDD)and Cross-scale Wavelet Refinement(CSWR).CTDD adopts a dual-branch architecture that combines pixel-wise differencing with semanticaware Euclidean distance weighting to enhance the distinction between true changes and background noise.CSWR integrates Haar-based Discrete Wavelet Transform with multi-head cross-attention mechanisms,enabling cross-scale feature fusion while significantly improving edge localization and suppressing spurious changes.Extensive experiments on four benchmark datasets demonstrate MewCDNet’s superiority over comparison methods:achieving F1 scores of 91.54%on LEVIR,93.70%on WHUCD,and 64.96%on S2Looking for building change detection.Furthermore,MewCDNet exhibits optimal performance on the multi-class⋅SYSU dataset(F1:82.71%),highlighting its exceptional generalization capability.展开更多
Tomato is a major economic crop worldwide,and diseases on tomato leaves can significantly reduce both yield and quality.Traditional manual inspection is inefficient and highly subjective,making it difficult to meet th...Tomato is a major economic crop worldwide,and diseases on tomato leaves can significantly reduce both yield and quality.Traditional manual inspection is inefficient and highly subjective,making it difficult to meet the requirements of early disease identification in complex natural environments.To address this issue,this study proposes an improved YOLO11-based model,YOLO-SPDNet(Scale Sequence Fusion,Position-Channel Attention,and Dual Enhancement Network).The model integrates the SEAM(Self-Ensembling Attention Mechanism)semantic enhancement module,the MLCA(Mixed Local Channel Attention)lightweight attention mechanism,and the SPA(Scale-Position-Detail Awareness)module composed of SSFF(Scale Sequence Feature Fusion),TFE(Triple Feature Encoding),and CPAM(Channel and Position Attention Mechanism).These enhancements strengthen fine-grained lesion detection while maintaining model lightweightness.Experimental results show that YOLO-SPDNet achieves an accuracy of 91.8%,a recall of 86.5%,and an mAP@0.5 of 90.6%on the test set,with a computational complexity of 12.5 GFLOPs.Furthermore,the model reaches a real-time inference speed of 987 FPS,making it suitable for deployment on mobile agricultural terminals and online monitoring systems.Comparative analysis and ablation studies further validate the reliability and practical applicability of the proposed model in complex natural scenes.展开更多
Distributed Denial of Service(DDoS)attacks are one of the severe threats to network infrastructure,sometimes bypassing traditional diagnosis algorithms because of their evolving complexity.PresentMachine Learning(ML)t...Distributed Denial of Service(DDoS)attacks are one of the severe threats to network infrastructure,sometimes bypassing traditional diagnosis algorithms because of their evolving complexity.PresentMachine Learning(ML)techniques for DDoS attack diagnosis normally apply network traffic statistical features such as packet sizes and inter-arrival times.However,such techniques sometimes fail to capture complicated relations among various traffic flows.In this paper,we present a new multi-scale ensemble strategy given the Graph Neural Networks(GNNs)for improving DDoS detection.Our technique divides traffic into macro-and micro-level elements,letting various GNN models to get the two corase-scale anomalies and subtle,stealthy attack models.Through modeling network traffic as graph-structured data,GNNs efficiently learn intricate relations among network entities.The proposed ensemble learning algorithm combines the results of several GNNs to improve generalization,robustness,and scalability.Extensive experiments on three benchmark datasets—UNSW-NB15,CICIDS2017,and CICDDoS2019—show that our approach outperforms traditional machine learning and deep learning models in detecting both high-rate and low-rate(stealthy)DDoS attacks,with significant improvements in accuracy and recall.These findings demonstrate the suggested method’s applicability and robustness for real-world implementation in contexts where several DDoS patterns coexist.展开更多
Defect detection in printed circuit boards(PCB)remains challenging due to the difficulty of identifying small-scale defects,the inefficiency of conventional approaches,and the interference from complex backgrounds.To ...Defect detection in printed circuit boards(PCB)remains challenging due to the difficulty of identifying small-scale defects,the inefficiency of conventional approaches,and the interference from complex backgrounds.To address these issues,this paper proposes SIM-Net,an enhanced detection framework derived from YOLOv11.The model integrates SPDConv to preserve fine-grained features for small object detection,introduces a novel convolutional partial attention module(C2PAM)to suppress redundant background information and highlight salient regions,and employs a multi-scale fusion network(MFN)with a multi-grain contextual module(MGCT)to strengthen contextual representation and accelerate inference.Experimental evaluations demonstrate that SIM-Net achieves 92.4%mAP,92%accuracy,and 89.4%recall with an inference speed of 75.1 FPS,outperforming existing state-of-the-art methods.These results confirm the robustness and real-time applicability of SIM-Net for PCB defect inspection.展开更多
Advanced healthcare monitors for air pollution applications pose a significant challenge in achieving a balance between high-performance filtration and multifunctional smart integration.Electrospinning triboelectric n...Advanced healthcare monitors for air pollution applications pose a significant challenge in achieving a balance between high-performance filtration and multifunctional smart integration.Electrospinning triboelectric nanogenerators(TENG)provide a significant potential for use under such difficult circumstances.We have successfully constructed a high-performance TENG utilizing a novel multi-scale nanofiber architecture.Nylon 66(PA66)and chitosan quaternary ammonium salt(HACC)composites were prepared by electrospinning,and PA66/H multiscale nanofiber membranes composed of nanofibers(≈73 nm)and submicron-fibers(≈123 nm)were formed.PA66/H multi-scale nanofiber membrane as the positive electrode and negative electrode-spun PVDF-HFP nanofiber membrane composed of respiration-driven PVDF-HFP@PA66/H TENG.The resulting PVDF-HFP@PA66/H TENG based air filter utilizes electrostatic adsorption and physical interception mechanisms,achieving PM_(0.3)filtration efficiency over 99%with a pressure drop of only 48 Pa.Besides,PVDF-HFP@PA66/H TENG exhibits excellent stability in high-humidity environments,with filtration efficiency reduced by less than 1%.At the same time,the TENG achieves periodic contact separation through breathing drive to achieve self-power,which can ensure the long-term stability of the filtration efficiency.In addition to the air filtration function,TENG can also monitor health in real time by capturing human breathing signals without external power supply.This integrated system combines high-efficiency air filtration,self-powered operation,and health monitoring,presenting an innovative solution for air purification,smart protective equipment,and portable health monitoring.These findings highlight the potential of this technology for diverse applications,offering a promising direction for advancing multifunctional air filtration systems.展开更多
The development of metallic mineral resources generates a significant amount of solid waste,such as tailings and waste rock.Cemented tailings and waste-rock backfill(CTWB)is an effective method for managing and dispos...The development of metallic mineral resources generates a significant amount of solid waste,such as tailings and waste rock.Cemented tailings and waste-rock backfill(CTWB)is an effective method for managing and disposing of this mining waste.This study employs a macro-meso-micro testing method to investigate the effects of the waste rock grading index(WGI)and loading rate(LR)on the uniaxial compressive strength(UCS),pore structure,and micromorphology of CTWB materials.Pore structures were analyzed using scanning electron microscopy(SEM)and mercury intrusion porosimetry(MIP).The particles(pores)and cracks analysis system(PCAS)software was used to quantitatively characterize the multi-scale micropores in the SEM images.The key findings indicate that the macroscopic results(UCS)of CTWB materials correspond to the microscopic results(pore structure and micromorphology).Changes in porosity largely depend on the conditions of waste rock grading index and loading rate.The inclusion of waste rock initially increases and then decreases the UCS,while porosity first decreases and then increases,with a critical waste rock grading index of 0.6.As the loading rate increases,UCS initially rises and then falls,while porosity gradually increases.Based on MIP and SEM results,at waste rock grading index 0.6,the most probable pore diameters,total pore area(TPA),pore number(PN),maximum pore area(MPA),and area probability distribution index(APDI)are minimized,while average pore form factor(APF)and fractal dimension of pore porosity distribution(FDPD)are maximized,indicating the most compact pore structure.At a loading rate of 12.0 mm/min,the most probable pore diameters,TPA,PN,MPA,APF,and APDI reach their maximum values,while FDPD reaches its minimum value.Finally,the mechanism of CTWB materials during compression is analyzed,based on the quantitative results of UCS and porosity.The research findings play a crucial role in ensuring the successful application of CTWB materials in deep metal mines.展开更多
With the rapid expansion of drone applications,accurate detection of objects in aerial imagery has become crucial for intelligent transportation,urban management,and emergency rescue missions.However,existing methods ...With the rapid expansion of drone applications,accurate detection of objects in aerial imagery has become crucial for intelligent transportation,urban management,and emergency rescue missions.However,existing methods face numerous challenges in practical deployment,including scale variation handling,feature degradation,and complex backgrounds.To address these issues,we propose Edge-enhanced and Detail-Capturing You Only Look Once(EHDC-YOLO),a novel framework for object detection in Unmanned Aerial Vehicle(UAV)imagery.Based on the You Only Look Once version 11 nano(YOLOv11n)baseline,EHDC-YOLO systematically introduces several architectural enhancements:(1)a Multi-Scale Edge Enhancement(MSEE)module that leverages multi-scale pooling and edge information to enhance boundary feature extraction;(2)an Enhanced Feature Pyramid Network(EFPN)that integrates P2-level features with Cross Stage Partial(CSP)structures and OmniKernel convolutions for better fine-grained representation;and(3)Dynamic Head(DyHead)with multi-dimensional attention mechanisms for enhanced cross-scale modeling and perspective adaptability.Comprehensive experiments on the Vision meets Drones for Detection(VisDrone-DET)2019 dataset demonstrate that EHDC-YOLO achieves significant improvements,increasing mean Average Precision(mAP)@0.5 from 33.2%to 46.1%(an absolute improvement of 12.9 percentage points)and mAP@0.5:0.95 from 19.5%to 28.0%(an absolute improvement of 8.5 percentage points)compared with the YOLOv11n baseline,while maintaining a reasonable parameter count(2.81 M vs the baseline’s 2.58 M).Further ablation studies confirm the effectiveness of each proposed component,while visualization results highlight EHDC-YOLO’s superior performance in detecting objects and handling occlusions in complex drone scenarios.展开更多
Impact craters are important for understanding the evolution of lunar geologic and surface erosion rates,among other functions.However,the morphological characteristics of these micro impact craters are not obvious an...Impact craters are important for understanding the evolution of lunar geologic and surface erosion rates,among other functions.However,the morphological characteristics of these micro impact craters are not obvious and they are numerous,resulting in low detection accuracy by deep learning models.Therefore,we proposed a new multi-scale fusion crater detection algorithm(MSF-CDA)based on the YOLO11 to improve the accuracy of lunar impact crater detection,especially for small craters with a diameter of<1 km.Using the images taken by the LROC(Lunar Reconnaissance Orbiter Camera)at the Chang’e-4(CE-4)landing area,we constructed three separate datasets for craters with diameters of 0-70 m,70-140 m,and>140 m.We then trained three submodels separately with these three datasets.Additionally,we designed a slicing-amplifying-slicing strategy to enhance the ability to extract features from small craters.To handle redundant predictions,we proposed a new Non-Maximum Suppression with Area Filtering method to fuse the results in overlapping targets within the multi-scale submodels.Finally,our new MSF-CDA method achieved high detection performance,with the Precision,Recall,and F1 score having values of 0.991,0.987,and 0.989,respectively,perfectly addressing the problems induced by the lesser features and sample imbalance of small craters.Our MSF-CDA can provide strong data support for more in-depth study of the geological evolution of the lunar surface and finer geological age estimations.This strategy can also be used to detect other small objects with lesser features and sample imbalance problems.We detected approximately 500,000 impact craters in an area of approximately 214 km2 around the CE-4 landing area.By statistically analyzing the new data,we updated the distribution function of the number and diameter of impact craters.Finally,we identified the most suitable lighting conditions for detecting impact crater targets by analyzing the effect of different lighting conditions on the detection accuracy.展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th...Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.展开更多
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien...Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.展开更多
The modeling of porous medium has many applications whose techniques can be used in the fields of automotive, aerospace, oil exploration, and biomedical. This work concentrates on the Noise and Vibration (NV) developm...The modeling of porous medium has many applications whose techniques can be used in the fields of automotive, aerospace, oil exploration, and biomedical. This work concentrates on the Noise and Vibration (NV) development of automotive interiors but the ideas can be translated to the aforementioned areas. The NV development requires the setting of NV targets at dif-ferent levels. These targets are then translated to TL (Transmission Loss), IL (Insertion Loss), and Alpha (absorption) performance. Therefore, the ability to manage an efficient product development cycle, that entails analyzing vibro-acoustic environments, hinges on the premise that accurate TL, IL, or Alpha values pertaining to the different multi-layered porous materials can be calculated. Thus, there is a need to have a thorough understanding of the physics behind the energy dissipating mechanism that includes the effects of the fluid meandering through the pores of the material. The goal of this series is to model the acoustic and dynamic coupling via multi-scale and homogenizations techniques, thus subsequently understand where to incorporate the concepts of dynamic tortuosity, viscous and thermal permeability, as well as viscous and thermal lengths. This study will allow the ability to get a better understanding of the underlying processes and also provides tools to create practical concepts for determining the coefficients of the macroscopic equations. This will assist in attaining novel ideas for NV absorption and insulation.展开更多
A dynamic compression test was performed on α+β dual-phase titanium alloy Ti20C using a split Hopkinson pressure bar.The formation of adiabatic shear bands generated during the compression process was studied by com...A dynamic compression test was performed on α+β dual-phase titanium alloy Ti20C using a split Hopkinson pressure bar.The formation of adiabatic shear bands generated during the compression process was studied by combining the proposed multi-scale crystal plasticity finite element method with experimental measurements.The complex local micro region load was progressively extracted from the simulation results of a macro model and applied to an established three-dimensional multi-grain microstructure model.Subsequently,the evolution histories of the grain shape,size,and orientation inside the adiabatic shear band were quantitatively simulated.The results corresponded closely to the experimental results obtained via transmission electron microscopy and precession electron diffraction.Furthermore,by calculating the grain rotation and temperature rise inside the adiabatic shear band,the microstructural softening and thermal softening effects of typical heavily-deformed α grains were successfully decoupled.The results revealed that the microstructural softening stress was triggered and then stabilized(in general)at a relatively high value.This indicated that the mechanical strength was lowered mainly by the grain orientation evolution or dynamic recrystallization occurring during early plastic deformation.Subsequently,thermal softening increased linearly and became the main softening mechanism.Noticeably,in the final stage,the thermal softening stress accounted for 78.4% of the total softening stress due to the sharp temperature increase,which inevitably leads to the stress collapse and potential failure of the alloy.展开更多
It is one concern of the researchers how magnesium(Mg)alloys solidify under different conditions and how their microstructure evolves during solidification,and what are the relationship between the macroscopic propert...It is one concern of the researchers how magnesium(Mg)alloys solidify under different conditions and how their microstructure evolves during solidification,and what are the relationship between the macroscopic properties and various microstructures.Such issues are difficult to be revealed through experiments only,especially for the newly developed Mg alloys,for which there is a lack of more systematic and mature system.However,multi-scale modeling and simulation can promote and deepen our understanding of the microstructure and its deformation mechanism.In this paper,we review and summarize the recent research progress of numerical simulation of Mg alloys in forming and microstructure,namely casting,extrusion,rolling,and welding,using crystal plasticity finite element(CPFEM)and molecular dynamics(DM)methods.Besides,the methods and innovations of modeling are also summarized.Lastly,the paper discusses the development prospects and challenges of the numerical simulation in the field of Mg alloys.展开更多
We review scale-bridging simulation studies for the exploration of atomic- to-meso scale processes that account for the unique structure and mechanic properties of apatite-protein composites. As the atomic structure a...We review scale-bridging simulation studies for the exploration of atomic- to-meso scale processes that account for the unique structure and mechanic properties of apatite-protein composites. As the atomic structure and composition of such complex biocomposites only partially is known, the first part （i） of our modelling studies is dedicated to realistic crystal nucleation scenarios of inorganic-organic composites. Starting from the association of single ions, recent insights range from the mechanisms of motif formation, ripening reactions and the self-organization of nanocrystals, including their interplay with growth-controlling molecular moieties. On this basis, （ii） reliable building rules for unprejudiced scale-up models can be derived to model bulk materials. This is exemplified for （enamel-like） apatite-protein composites, encompassing up to 106 atom models to provide a realistic account of the 10 nm length scale, whilst model coarsening is used to reach pm length scales. On this basis, a series of deformation and fracture simulation studies were performed and helped to rationalize biocomposite hardness, plasticity, toughness, self-healing and fracture mechanisms. Complementing experimental work, these modelling studies provide particularly detailed insights into the relation of hierarchical composite structure and favorable mechanical properties.展开更多
基金the financial support from the China National Natural Science Foundation project(11675126)Project of China Nuclear Power Innovation Center,China National Nuclear Corporation Science fund for talented young scholars(FY18000120)the National Science and Technology Major Project of the Ministry of Science and Technology of China(2019ZX06004009).
文摘Computational simulation is an important technical means in research of nuclear fuel materials.Since nuclear fuel issues are inherently multi-scopic,it is imperative to study them with multi-scale simulation scheme.At present,the development of multi-scale simulation for nuclear fuel materials calls for a more systematic approach,in which lies the main purpose of this article.The most important thing in multi-scale simulation is to accurately formulate the goals to be achieved and the types of methods to be used.In this regard,we first summarize the basic principles and applicability of the simulation methods which are commonly used in nuclear fuel research and are based on different scales ranging from micro to macro,i.e.First-Principles(FP),Molecular Dynamics(MD),Kinetic Monte Carlo(KMC),Phase Field(PF),Rate Theory(RT),and Finite Element Method(FEM).And then we discuss the major material issues in this field,also ranging from micro-scale to macro-scale and covering both pellets and claddings,with emphasis on what simulation method would be most suitable for solving each of the issues.Finally,we give our prospective analysis and understanding about the feasible ways of multi-scale integration and relevant handicaps and challenges.
基金Funded by the National Natural Science Foundation of China Academy of Engineering Physics and Jointly Setup"NSAF"Joint Fund(No.U1430119)。
文摘The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.
基金Opening Foundation of Key Laboratory of Explosive Energy Utilization and Control,Anhui Province(BP20240104)Graduate Innovation Program of China University of Mining and Technology(2024WLJCRCZL049)Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX24_2701)。
文摘Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive welding.The microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at multi-scale.The results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or cracks.The phenomenon of grain refinement is observed in the vicinity of the two bonding interfaces.Furthermore,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate layer.The interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental results.MD simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental outcomes.The introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite plates.Furthermore,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.
基金funded by the National Natural Science Foundation of China,grant numbers 52374156 and 62476005。
文摘Images taken in dim environments frequently exhibit issues like insufficient brightness,noise,color shifts,and loss of detail.These problems pose significant challenges to dark image enhancement tasks.Current approaches,while effective in global illumination modeling,often struggle to simultaneously suppress noise and preserve structural details,especially under heterogeneous lighting.Furthermore,misalignment between luminance and color channels introduces additional challenges to accurate enhancement.In response to the aforementioned difficulties,we introduce a single-stage framework,M2ATNet,using the multi-scale multi-attention and Transformer architecture.First,to address the problems of texture blurring and residual noise,we design a multi-scale multi-attention denoising module(MMAD),which is applied separately to the luminance and color channels to enhance the structural and texture modeling capabilities.Secondly,to solve the non-alignment problem of the luminance and color channels,we introduce the multi-channel feature fusion Transformer(CFFT)module,which effectively recovers the dark details and corrects the color shifts through cross-channel alignment and deep feature interaction.To guide the model to learn more stably and efficiently,we also fuse multiple types of loss functions to form a hybrid loss term.We extensively evaluate the proposed method on various standard datasets,including LOL-v1,LOL-v2,DICM,LIME,and NPE.Evaluation in terms of numerical metrics and visual quality demonstrate that M2ATNet consistently outperforms existing advanced approaches.Ablation studies further confirm the critical roles played by the MMAD and CFFT modules to detail preservation and visual fidelity under challenging illumination-deficient environments.
基金financially supported byChongqingUniversity of Technology Graduate Innovation Foundation(Grant No.gzlcx20253267).
文摘Camouflaged Object Detection(COD)aims to identify objects that share highly similar patterns—such as texture,intensity,and color—with their surrounding environment.Due to their intrinsic resemblance to the background,camouflaged objects often exhibit vague boundaries and varying scales,making it challenging to accurately locate targets and delineate their indistinct edges.To address this,we propose a novel camouflaged object detection network called Edge-Guided and Multi-scale Fusion Network(EGMFNet),which leverages edge-guided multi-scale integration for enhanced performance.The model incorporates two innovative components:a Multi-scale Fusion Module(MSFM)and an Edge-Guided Attention Module(EGA).These designs exploit multi-scale features to uncover subtle cues between candidate objects and the background while emphasizing camouflaged object boundaries.Moreover,recognizing the rich contextual information in fused features,we introduce a Dual-Branch Global Context Module(DGCM)to refine features using extensive global context,thereby generatingmore informative representations.Experimental results on four benchmark datasets demonstrate that EGMFNet outperforms state-of-the-art methods across five evaluation metrics.Specifically,on COD10K,our EGMFNet-P improves F_(β)by 4.8 points and reduces mean absolute error(MAE)by 0.006 compared with ZoomNeXt;on NC4K,it achieves a 3.6-point increase in F_(β).OnCAMO and CHAMELEON,it obtains 4.5-point increases in F_(β),respectively.These consistent gains substantiate the superiority and robustness of EGMFNet.
基金supported by the Henan Province Key R&D Project under Grant 241111210400the Henan Provincial Science and Technology Research Project under Grants 252102211047,252102211062,252102211055 and 232102210069+2 种基金the Jiangsu Provincial Scheme Double Initiative Plan JSS-CBS20230474,the XJTLU RDF-21-02-008the Science and Technology Innovation Project of Zhengzhou University of Light Industry under Grant 23XNKJTD0205the Higher Education Teaching Reform Research and Practice Project of Henan Province under Grant 2024SJGLX0126。
文摘Accurate and efficient detection of building changes in remote sensing imagery is crucial for urban planning,disaster emergency response,and resource management.However,existing methods face challenges such as spectral similarity between buildings and backgrounds,sensor variations,and insufficient computational efficiency.To address these challenges,this paper proposes a novel Multi-scale Efficient Wavelet-based Change Detection Network(MewCDNet),which integrates the advantages of Convolutional Neural Networks and Transformers,balances computational costs,and achieves high-performance building change detection.The network employs EfficientNet-B4 as the backbone for hierarchical feature extraction,integrates multi-level feature maps through a multi-scale fusion strategy,and incorporates two key modules:Cross-temporal Difference Detection(CTDD)and Cross-scale Wavelet Refinement(CSWR).CTDD adopts a dual-branch architecture that combines pixel-wise differencing with semanticaware Euclidean distance weighting to enhance the distinction between true changes and background noise.CSWR integrates Haar-based Discrete Wavelet Transform with multi-head cross-attention mechanisms,enabling cross-scale feature fusion while significantly improving edge localization and suppressing spurious changes.Extensive experiments on four benchmark datasets demonstrate MewCDNet’s superiority over comparison methods:achieving F1 scores of 91.54%on LEVIR,93.70%on WHUCD,and 64.96%on S2Looking for building change detection.Furthermore,MewCDNet exhibits optimal performance on the multi-class⋅SYSU dataset(F1:82.71%),highlighting its exceptional generalization capability.
基金Tianmin Tianyuan Boutique Vegetable Industry Technology Service Station(Grant No.2024120011003081)Development of Environmental Monitoring and Traceability System for Wuqing Agricultural Production Areas(Grant No.2024120011001866)。
文摘Tomato is a major economic crop worldwide,and diseases on tomato leaves can significantly reduce both yield and quality.Traditional manual inspection is inefficient and highly subjective,making it difficult to meet the requirements of early disease identification in complex natural environments.To address this issue,this study proposes an improved YOLO11-based model,YOLO-SPDNet(Scale Sequence Fusion,Position-Channel Attention,and Dual Enhancement Network).The model integrates the SEAM(Self-Ensembling Attention Mechanism)semantic enhancement module,the MLCA(Mixed Local Channel Attention)lightweight attention mechanism,and the SPA(Scale-Position-Detail Awareness)module composed of SSFF(Scale Sequence Feature Fusion),TFE(Triple Feature Encoding),and CPAM(Channel and Position Attention Mechanism).These enhancements strengthen fine-grained lesion detection while maintaining model lightweightness.Experimental results show that YOLO-SPDNet achieves an accuracy of 91.8%,a recall of 86.5%,and an mAP@0.5 of 90.6%on the test set,with a computational complexity of 12.5 GFLOPs.Furthermore,the model reaches a real-time inference speed of 987 FPS,making it suitable for deployment on mobile agricultural terminals and online monitoring systems.Comparative analysis and ablation studies further validate the reliability and practical applicability of the proposed model in complex natural scenes.
文摘Distributed Denial of Service(DDoS)attacks are one of the severe threats to network infrastructure,sometimes bypassing traditional diagnosis algorithms because of their evolving complexity.PresentMachine Learning(ML)techniques for DDoS attack diagnosis normally apply network traffic statistical features such as packet sizes and inter-arrival times.However,such techniques sometimes fail to capture complicated relations among various traffic flows.In this paper,we present a new multi-scale ensemble strategy given the Graph Neural Networks(GNNs)for improving DDoS detection.Our technique divides traffic into macro-and micro-level elements,letting various GNN models to get the two corase-scale anomalies and subtle,stealthy attack models.Through modeling network traffic as graph-structured data,GNNs efficiently learn intricate relations among network entities.The proposed ensemble learning algorithm combines the results of several GNNs to improve generalization,robustness,and scalability.Extensive experiments on three benchmark datasets—UNSW-NB15,CICIDS2017,and CICDDoS2019—show that our approach outperforms traditional machine learning and deep learning models in detecting both high-rate and low-rate(stealthy)DDoS attacks,with significant improvements in accuracy and recall.These findings demonstrate the suggested method’s applicability and robustness for real-world implementation in contexts where several DDoS patterns coexist.
文摘Defect detection in printed circuit boards(PCB)remains challenging due to the difficulty of identifying small-scale defects,the inefficiency of conventional approaches,and the interference from complex backgrounds.To address these issues,this paper proposes SIM-Net,an enhanced detection framework derived from YOLOv11.The model integrates SPDConv to preserve fine-grained features for small object detection,introduces a novel convolutional partial attention module(C2PAM)to suppress redundant background information and highlight salient regions,and employs a multi-scale fusion network(MFN)with a multi-grain contextual module(MGCT)to strengthen contextual representation and accelerate inference.Experimental evaluations demonstrate that SIM-Net achieves 92.4%mAP,92%accuracy,and 89.4%recall with an inference speed of 75.1 FPS,outperforming existing state-of-the-art methods.These results confirm the robustness and real-time applicability of SIM-Net for PCB defect inspection.
基金financial support from the National Key Research and Development Program of China(2022YFB3804905)National Natural Science Foundation of China(22375047,22378068,and 22378071)+1 种基金Natural Science Foundation of Fujian Province(2022J01568)111 Project(No.D17005).
文摘Advanced healthcare monitors for air pollution applications pose a significant challenge in achieving a balance between high-performance filtration and multifunctional smart integration.Electrospinning triboelectric nanogenerators(TENG)provide a significant potential for use under such difficult circumstances.We have successfully constructed a high-performance TENG utilizing a novel multi-scale nanofiber architecture.Nylon 66(PA66)and chitosan quaternary ammonium salt(HACC)composites were prepared by electrospinning,and PA66/H multiscale nanofiber membranes composed of nanofibers(≈73 nm)and submicron-fibers(≈123 nm)were formed.PA66/H multi-scale nanofiber membrane as the positive electrode and negative electrode-spun PVDF-HFP nanofiber membrane composed of respiration-driven PVDF-HFP@PA66/H TENG.The resulting PVDF-HFP@PA66/H TENG based air filter utilizes electrostatic adsorption and physical interception mechanisms,achieving PM_(0.3)filtration efficiency over 99%with a pressure drop of only 48 Pa.Besides,PVDF-HFP@PA66/H TENG exhibits excellent stability in high-humidity environments,with filtration efficiency reduced by less than 1%.At the same time,the TENG achieves periodic contact separation through breathing drive to achieve self-power,which can ensure the long-term stability of the filtration efficiency.In addition to the air filtration function,TENG can also monitor health in real time by capturing human breathing signals without external power supply.This integrated system combines high-efficiency air filtration,self-powered operation,and health monitoring,presenting an innovative solution for air purification,smart protective equipment,and portable health monitoring.These findings highlight the potential of this technology for diverse applications,offering a promising direction for advancing multifunctional air filtration systems.
基金Project(2022YFC2904103)supported by the National Key Research and Development Program of ChinaProjects(52374112,52274108)supported by the National Natural Science Foundation of China+1 种基金Projects(BX20220036,BX20230041)supported by the Postdoctoral Innovation Talents Support Program,ChinaProject(2232080)supported by the Beijing Natural Science Foundation,China。
文摘The development of metallic mineral resources generates a significant amount of solid waste,such as tailings and waste rock.Cemented tailings and waste-rock backfill(CTWB)is an effective method for managing and disposing of this mining waste.This study employs a macro-meso-micro testing method to investigate the effects of the waste rock grading index(WGI)and loading rate(LR)on the uniaxial compressive strength(UCS),pore structure,and micromorphology of CTWB materials.Pore structures were analyzed using scanning electron microscopy(SEM)and mercury intrusion porosimetry(MIP).The particles(pores)and cracks analysis system(PCAS)software was used to quantitatively characterize the multi-scale micropores in the SEM images.The key findings indicate that the macroscopic results(UCS)of CTWB materials correspond to the microscopic results(pore structure and micromorphology).Changes in porosity largely depend on the conditions of waste rock grading index and loading rate.The inclusion of waste rock initially increases and then decreases the UCS,while porosity first decreases and then increases,with a critical waste rock grading index of 0.6.As the loading rate increases,UCS initially rises and then falls,while porosity gradually increases.Based on MIP and SEM results,at waste rock grading index 0.6,the most probable pore diameters,total pore area(TPA),pore number(PN),maximum pore area(MPA),and area probability distribution index(APDI)are minimized,while average pore form factor(APF)and fractal dimension of pore porosity distribution(FDPD)are maximized,indicating the most compact pore structure.At a loading rate of 12.0 mm/min,the most probable pore diameters,TPA,PN,MPA,APF,and APDI reach their maximum values,while FDPD reaches its minimum value.Finally,the mechanism of CTWB materials during compression is analyzed,based on the quantitative results of UCS and porosity.The research findings play a crucial role in ensuring the successful application of CTWB materials in deep metal mines.
文摘With the rapid expansion of drone applications,accurate detection of objects in aerial imagery has become crucial for intelligent transportation,urban management,and emergency rescue missions.However,existing methods face numerous challenges in practical deployment,including scale variation handling,feature degradation,and complex backgrounds.To address these issues,we propose Edge-enhanced and Detail-Capturing You Only Look Once(EHDC-YOLO),a novel framework for object detection in Unmanned Aerial Vehicle(UAV)imagery.Based on the You Only Look Once version 11 nano(YOLOv11n)baseline,EHDC-YOLO systematically introduces several architectural enhancements:(1)a Multi-Scale Edge Enhancement(MSEE)module that leverages multi-scale pooling and edge information to enhance boundary feature extraction;(2)an Enhanced Feature Pyramid Network(EFPN)that integrates P2-level features with Cross Stage Partial(CSP)structures and OmniKernel convolutions for better fine-grained representation;and(3)Dynamic Head(DyHead)with multi-dimensional attention mechanisms for enhanced cross-scale modeling and perspective adaptability.Comprehensive experiments on the Vision meets Drones for Detection(VisDrone-DET)2019 dataset demonstrate that EHDC-YOLO achieves significant improvements,increasing mean Average Precision(mAP)@0.5 from 33.2%to 46.1%(an absolute improvement of 12.9 percentage points)and mAP@0.5:0.95 from 19.5%to 28.0%(an absolute improvement of 8.5 percentage points)compared with the YOLOv11n baseline,while maintaining a reasonable parameter count(2.81 M vs the baseline’s 2.58 M).Further ablation studies confirm the effectiveness of each proposed component,while visualization results highlight EHDC-YOLO’s superior performance in detecting objects and handling occlusions in complex drone scenarios.
基金the National Key Research and Development Program of China (Grant No.2022YFF0711400)the National Space Science Data Center Youth Open Project (Grant No. NSSDC2302001)
文摘Impact craters are important for understanding the evolution of lunar geologic and surface erosion rates,among other functions.However,the morphological characteristics of these micro impact craters are not obvious and they are numerous,resulting in low detection accuracy by deep learning models.Therefore,we proposed a new multi-scale fusion crater detection algorithm(MSF-CDA)based on the YOLO11 to improve the accuracy of lunar impact crater detection,especially for small craters with a diameter of<1 km.Using the images taken by the LROC(Lunar Reconnaissance Orbiter Camera)at the Chang’e-4(CE-4)landing area,we constructed three separate datasets for craters with diameters of 0-70 m,70-140 m,and>140 m.We then trained three submodels separately with these three datasets.Additionally,we designed a slicing-amplifying-slicing strategy to enhance the ability to extract features from small craters.To handle redundant predictions,we proposed a new Non-Maximum Suppression with Area Filtering method to fuse the results in overlapping targets within the multi-scale submodels.Finally,our new MSF-CDA method achieved high detection performance,with the Precision,Recall,and F1 score having values of 0.991,0.987,and 0.989,respectively,perfectly addressing the problems induced by the lesser features and sample imbalance of small craters.Our MSF-CDA can provide strong data support for more in-depth study of the geological evolution of the lunar surface and finer geological age estimations.This strategy can also be used to detect other small objects with lesser features and sample imbalance problems.We detected approximately 500,000 impact craters in an area of approximately 214 km2 around the CE-4 landing area.By statistically analyzing the new data,we updated the distribution function of the number and diameter of impact craters.Finally,we identified the most suitable lighting conditions for detecting impact crater targets by analyzing the effect of different lighting conditions on the detection accuracy.
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
基金financially supported by the National Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
文摘The modeling of porous medium has many applications whose techniques can be used in the fields of automotive, aerospace, oil exploration, and biomedical. This work concentrates on the Noise and Vibration (NV) development of automotive interiors but the ideas can be translated to the aforementioned areas. The NV development requires the setting of NV targets at dif-ferent levels. These targets are then translated to TL (Transmission Loss), IL (Insertion Loss), and Alpha (absorption) performance. Therefore, the ability to manage an efficient product development cycle, that entails analyzing vibro-acoustic environments, hinges on the premise that accurate TL, IL, or Alpha values pertaining to the different multi-layered porous materials can be calculated. Thus, there is a need to have a thorough understanding of the physics behind the energy dissipating mechanism that includes the effects of the fluid meandering through the pores of the material. The goal of this series is to model the acoustic and dynamic coupling via multi-scale and homogenizations techniques, thus subsequently understand where to incorporate the concepts of dynamic tortuosity, viscous and thermal permeability, as well as viscous and thermal lengths. This study will allow the ability to get a better understanding of the underlying processes and also provides tools to create practical concepts for determining the coefficients of the macroscopic equations. This will assist in attaining novel ideas for NV absorption and insulation.
基金financially supported by the National Natural Science Foundation of China(No.51571031)。
文摘A dynamic compression test was performed on α+β dual-phase titanium alloy Ti20C using a split Hopkinson pressure bar.The formation of adiabatic shear bands generated during the compression process was studied by combining the proposed multi-scale crystal plasticity finite element method with experimental measurements.The complex local micro region load was progressively extracted from the simulation results of a macro model and applied to an established three-dimensional multi-grain microstructure model.Subsequently,the evolution histories of the grain shape,size,and orientation inside the adiabatic shear band were quantitatively simulated.The results corresponded closely to the experimental results obtained via transmission electron microscopy and precession electron diffraction.Furthermore,by calculating the grain rotation and temperature rise inside the adiabatic shear band,the microstructural softening and thermal softening effects of typical heavily-deformed α grains were successfully decoupled.The results revealed that the microstructural softening stress was triggered and then stabilized(in general)at a relatively high value.This indicated that the mechanical strength was lowered mainly by the grain orientation evolution or dynamic recrystallization occurring during early plastic deformation.Subsequently,thermal softening increased linearly and became the main softening mechanism.Noticeably,in the final stage,the thermal softening stress accounted for 78.4% of the total softening stress due to the sharp temperature increase,which inevitably leads to the stress collapse and potential failure of the alloy.
基金supported by the National Natural Science Foundation of China(No.52271091)Natural Science Foundation Project of Ningxia Province(No.2023AAC03324)the National Key Research and Development Program of China(No.2021YFB3701100).
文摘It is one concern of the researchers how magnesium(Mg)alloys solidify under different conditions and how their microstructure evolves during solidification,and what are the relationship between the macroscopic properties and various microstructures.Such issues are difficult to be revealed through experiments only,especially for the newly developed Mg alloys,for which there is a lack of more systematic and mature system.However,multi-scale modeling and simulation can promote and deepen our understanding of the microstructure and its deformation mechanism.In this paper,we review and summarize the recent research progress of numerical simulation of Mg alloys in forming and microstructure,namely casting,extrusion,rolling,and welding,using crystal plasticity finite element(CPFEM)and molecular dynamics(DM)methods.Besides,the methods and innovations of modeling are also summarized.Lastly,the paper discusses the development prospects and challenges of the numerical simulation in the field of Mg alloys.
文摘We review scale-bridging simulation studies for the exploration of atomic- to-meso scale processes that account for the unique structure and mechanic properties of apatite-protein composites. As the atomic structure and composition of such complex biocomposites only partially is known, the first part （i） of our modelling studies is dedicated to realistic crystal nucleation scenarios of inorganic-organic composites. Starting from the association of single ions, recent insights range from the mechanisms of motif formation, ripening reactions and the self-organization of nanocrystals, including their interplay with growth-controlling molecular moieties. On this basis, （ii） reliable building rules for unprejudiced scale-up models can be derived to model bulk materials. This is exemplified for （enamel-like） apatite-protein composites, encompassing up to 106 atom models to provide a realistic account of the 10 nm length scale, whilst model coarsening is used to reach pm length scales. On this basis, a series of deformation and fracture simulation studies were performed and helped to rationalize biocomposite hardness, plasticity, toughness, self-healing and fracture mechanisms. Complementing experimental work, these modelling studies provide particularly detailed insights into the relation of hierarchical composite structure and favorable mechanical properties.
