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
Space target imaging simulation technology is an important tool for space target detection and identification,with advantages that include high flexibility and low cost.However,existing space target imaging simulation...Space target imaging simulation technology is an important tool for space target detection and identification,with advantages that include high flexibility and low cost.However,existing space target imaging simulation technologies are mostly based on target magnitudes for simulations,making it difficult to meet image simulation requirements for different signal-to-noise ratio(SNR)needs.Therefore,design of a simulation method that generates target image sequences with various SNRs based on the optical detection system parameters will be important for faint space target detection research.Addressing the SNR calculation issue in optical observation systems,this paper proposes a ground-based detection image SNR calculation method using the optical system parameters.This method calculates the SNR of an observed image precisely using radiative transfer theory,the optical system parameters,and the observation environment parameters.An SNR-based target sequence image simulation method for ground-based detection scenarios is proposed.This method calculates the imaging SNR using the optical system parameters and establishes a model for conversion between the target’s apparent magnitude and image grayscale values,thereby enabling generation of target sequence simulation images with corresponding SNRs for different system parameters.Experiments show that the SNR obtained using this calculation method has an average calculation error of<1 dB when compared with the theoretical SNR of the actual optical system.Additionally,the simulation images generated by the imaging simulation method show high consistency with real images,which meets the requirements of faint space target detection algorithm research and provides reliable data support for development of related technologies.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 Global Precipitation Measurement(GPM)dual-frequency precipitation radar(DPR)products(Version 07A)are employed for a rigorous comparative analysis with ground-based operational weather radar(GR)networks.The reflect...The Global Precipitation Measurement(GPM)dual-frequency precipitation radar(DPR)products(Version 07A)are employed for a rigorous comparative analysis with ground-based operational weather radar(GR)networks.The reflectivity observed by GPM Ku PR is compared quantitatively against GR networks from CINRAD of China and NEXRAD of the United States,and the volume matching method is used for spatial matching.Additionally,a novel frequency correction method for all phases as well as precipitation types is used to correct the GPM Ku PR radar frequency to the GR frequency.A total of 20 GRs(including 10 from CINRAD and 10 from NEXRAD)are included in this comparative analysis.The results indicate that,compared with CINRAD matched data,NEXRAD exhibits larger biases in reflectivity when compared with the frequency-corrected Ku PR.The root-mean-square difference for CINRAD is calculated at 2.38 d B,whereas for NEXRAD it is 3.23 d B.The mean bias of CINRAD matched data is-0.16 d B,while the mean bias of NEXRAD is-2.10 d B.The mean standard deviation of bias for CINRAD is 2.15 d B,while for NEXRAD it is 2.29 d B.This study effectively assesses weather radar data in both the United States and China,which is crucial for improving the overall consistency of global precipitation estimates.展开更多
Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a s...Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.展开更多
In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen（AO） irradiation was developed in our laboratory. Some Kapton film...In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen（AO） irradiation was developed in our laboratory. Some Kapton film samples were subjected to AO beam generated by this facility. The Kapton films before and after AO exposure were analyzed comparatively using optical microscopy, scanning electronic microscopy, atomic force microscopy, high-precision microbalance, and X-ray photoelectron spectroscopy. The experimental results indicate that the transmittance of Kapton film will be reduced by AO irradiation notably, and its color deepens from pale yellow to brown. Surface roughness of the AO-treated sample is already increased obviously after AO irradiation for 5 hours, and exhibits a flannel-like appearance after 15 hours’ exposure in AO beam. The imide rings and benzene rings in kapton molecule are partially decomposed, and some new bonds form during AO irradiation. The mass loss of kapton film increases linearly with the increase of AO fluence, which is resulted from the formation of volatile products, such as CO, CO2 and NOx. The breakage in structure and degradation in properties of AO-treated Kapton film can be attributed to the integrated effect ofimpaction and oxidization of AO beam. The test results agree well with the space flight experimental data.展开更多
The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the ...The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.展开更多
Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mec...Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.展开更多
The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical b...The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.展开更多
To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stabil...To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.展开更多
Accurate cloud classification plays a crucial role in aviation safety,climate monitoring,and localized weather forecasting.Current research has been focusing on machine learning techniques,particularly deep learning b...Accurate cloud classification plays a crucial role in aviation safety,climate monitoring,and localized weather forecasting.Current research has been focusing on machine learning techniques,particularly deep learning based model,for the types identification.However,traditional approaches such as convolutional neural networks(CNNs)encounter difficulties in capturing global contextual information.In addition,they are computationally expensive,which restricts their usability in resource-limited environments.To tackle these issues,we present the Cloud Vision Transformer(CloudViT),a lightweight model that integrates CNNs with Transformers.The integration enables an effective balance between local and global feature extraction.To be specific,CloudViT comprises two innovative modules:Feature Extraction(E_Module)and Downsampling(D_Module).These modules are able to significantly reduce the number of model parameters and computational complexity while maintaining translation invariance and enhancing contextual comprehension.Overall,the CloudViT includes 0.93×10^(6)parameters,which decreases more than ten times compared to the SOTA(State-of-the-Art)model CloudNet.Comprehensive evaluations conducted on the HBMCD and SWIMCAT datasets showcase the outstanding performance of CloudViT.It achieves classification accuracies of 98.45%and 100%,respectively.Moreover,the efficiency and scalability of CloudViT make it an ideal candidate for deployment inmobile cloud observation systems,enabling real-time cloud image classification.The proposed hybrid architecture of CloudViT offers a promising approach for advancing ground-based cloud image classification.It holds significant potential for both optimizing performance and facilitating practical deployment scenarios.展开更多
Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)mole...Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.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
Land use/cover change(LUCC)constitutes the spatial and temporal patterns of ecological security,and the construction of ecological networks is an effective way to ensure ecological security.Exploring the spatial and t...Land use/cover change(LUCC)constitutes the spatial and temporal patterns of ecological security,and the construction of ecological networks is an effective way to ensure ecological security.Exploring the spatial and temporal change characteristics of ecological network and analyzing the integrated relationship between LUCC and ecological security are crucial for ensuring regional ecological security.Gansu is one of the provinces with fragile ecological environment in China,and rapid changes in land use patterns in recent decades have threatened ecological security.Therefore,taking Gansu Province as the study area,this study simulated its land use pattern in 2050 using patch-generating land use simulation(PLUS)model based on the LUCC trend from 2000 to 2020 and integrated the LUCC into morphological spatial pattern analysis(MSPA)to identify ecological sources and extract the ecological corridors to construct ecological network using circuit theory.The results revealed that,according to the prediction results in 2050,the areas of cultivated land,forest land,grassland,water body,construction land,and unused land would be 63,447.52,39,510.80,148,115.18,4605.21,8368.89,and 161,752.40 km^(2),respectively.The number of ecological sources in Gansu Province would increase to 80,with a total area of 99,927.18 km^(2).The number of ecological corridors would increase to 191,with an estimated total length of 6120.66 km.Both ecological sources and ecological corridors showed a sparse distribution in the northwest and dense distribution in the southeast of the province at the spatial scale.The number of ecological pinch points would reach 312 and the total area would expect to increase to 842.84 km^(2),with the most pronounced increase in the Longdong region.Compared with 2020,the number and area of ecological barriers in 2050 would decrease significantly by 63 and 370.71 km^(2),respectively.In general,based on the prediction results,the connectivity of ecological network of Gansu Province would increase in 2050.To achieve the predicted ecological network in 2050,emphasis should be placed on the protection of cultivated land and ecological land,the establishment of ecological sources in desert areas,the reinforcement of the protection for existing ecological sources,and the construction of ecological corridors to enhance the stability of ecological network.This study provides valuable theoretical support and references for the future construction of ecological networks and regional land resource management decision-making.展开更多
Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies ...Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.展开更多
Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for...Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.展开更多
Pronounced compositional fluctuations in CrMnFeCoNi high-entropy alloys(HEAs)lead to variations of the stacking-fault energy(SFE),which dominates the dislocation behavior and mechanical properties.However,studies on t...Pronounced compositional fluctuations in CrMnFeCoNi high-entropy alloys(HEAs)lead to variations of the stacking-fault energy(SFE),which dominates the dislocation behavior and mechanical properties.However,studies on the underlying dislocation behaviors and deformation mechanisms as a function of composition(Cr/Ni ratio)within CrMnFeCoNi HEAs are largely lacking,which hinders further understanding of the composition-structure-property relationships for the rational design of HEAs.Atomistic simulations were employed in this study to investigate the core structures and dynamic behaviors of a/2<110>edge dislocations in non-equiatomic CrMnFeCoNi HEA,as well as its plasticity mechanisms.The results show that the core structure of a/2<110>edge dislocations is planar after energy minimization,but with significant variations in the separation distance between two partial dislocations along the dislocation line owing to the complex local composition.The effects of the Cr/Ni ratio on the dislocation-solute interactions during dislocation gliding were calculated and discussed.Additionally,snapshots of dislocation motion under shear stress were analyzed.The observations indicate that the strengthening of the non-equiatomic CrMnFeCoNi HEA with increasing Cr concentration is not contributed by the expected solute/dislocation interactions,but the observed events of edge extended dislocation climbing through jog nucleation.The unusual but reasonable dislocation climbing phenomenon and the resultant strengthening observed in this study open extraordinary opportunities for obtaining outstanding mechanical properties in non-equiatomic CrMnFeCoNi HEAs by tailoring the compositional variations.展开更多
Carbon nanotubes(CNTs),black phosphorus nanotubes(BPNTs),and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems(NEMS),energy storage,and sensing technologies due to the...Carbon nanotubes(CNTs),black phosphorus nanotubes(BPNTs),and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems(NEMS),energy storage,and sensing technologies due to their exceptional mechanical,electrical,and thermal properties.This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials,with a particular focus on insights gained from molecular dynamics(MD)simulations.Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs,fabrication and stability challenges associated with BPNTs,and the emerging potential of graphyne nanotubes(GNTs).The review also outlines design strategies for enhancing nanodevice performance and underscores the importance of future efforts in experimental validation,multi-scale coupling analyses,and the development of novel nanocomposites to accelerate practical deployment.展开更多
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 Open Fund of National Key Laboratory of Deep Space Exploration(NKDSEL2024014)by Civil Aerospace Pre-research Project of State Administration of Science,Technology and Industry for National Defence,PRC(D040103).
文摘Space target imaging simulation technology is an important tool for space target detection and identification,with advantages that include high flexibility and low cost.However,existing space target imaging simulation technologies are mostly based on target magnitudes for simulations,making it difficult to meet image simulation requirements for different signal-to-noise ratio(SNR)needs.Therefore,design of a simulation method that generates target image sequences with various SNRs based on the optical detection system parameters will be important for faint space target detection research.Addressing the SNR calculation issue in optical observation systems,this paper proposes a ground-based detection image SNR calculation method using the optical system parameters.This method calculates the SNR of an observed image precisely using radiative transfer theory,the optical system parameters,and the observation environment parameters.An SNR-based target sequence image simulation method for ground-based detection scenarios is proposed.This method calculates the imaging SNR using the optical system parameters and establishes a model for conversion between the target’s apparent magnitude and image grayscale values,thereby enabling generation of target sequence simulation images with corresponding SNRs for different system parameters.Experiments show that the SNR obtained using this calculation method has an average calculation error of<1 dB when compared with the theoretical SNR of the actual optical system.Additionally,the simulation images generated by the imaging simulation method show high consistency with real images,which meets the requirements of faint space target detection algorithm research and provides reliable data support for development of related technologies.
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.
基金funded by the National Key Research and Development Program of China(Grant No.2023YFB3907500)the National Natural Science Foundation(Grant No.42330602)the“Fengyun Satellite Remote Sensing Product Validation and Verification”Youth Innovation Team of the China Meteorological Administration(Grant No.CMA2023QN12)。
文摘The Global Precipitation Measurement(GPM)dual-frequency precipitation radar(DPR)products(Version 07A)are employed for a rigorous comparative analysis with ground-based operational weather radar(GR)networks.The reflectivity observed by GPM Ku PR is compared quantitatively against GR networks from CINRAD of China and NEXRAD of the United States,and the volume matching method is used for spatial matching.Additionally,a novel frequency correction method for all phases as well as precipitation types is used to correct the GPM Ku PR radar frequency to the GR frequency.A total of 20 GRs(including 10 from CINRAD and 10 from NEXRAD)are included in this comparative analysis.The results indicate that,compared with CINRAD matched data,NEXRAD exhibits larger biases in reflectivity when compared with the frequency-corrected Ku PR.The root-mean-square difference for CINRAD is calculated at 2.38 d B,whereas for NEXRAD it is 3.23 d B.The mean bias of CINRAD matched data is-0.16 d B,while the mean bias of NEXRAD is-2.10 d B.The mean standard deviation of bias for CINRAD is 2.15 d B,while for NEXRAD it is 2.29 d B.This study effectively assesses weather radar data in both the United States and China,which is crucial for improving the overall consistency of global precipitation estimates.
基金financially supported by the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection(Chengdu University of Technology)(Grant No.SKLGP2020Z007)。
文摘Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.
基金Funded by the Distinguished Young Scholars of NSFC(51125023)the Major State Basic Research Development Programof China(2011CB013405)the Natural Science Foundation of Beijing City(3120001)
文摘In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen（AO） irradiation was developed in our laboratory. Some Kapton film samples were subjected to AO beam generated by this facility. The Kapton films before and after AO exposure were analyzed comparatively using optical microscopy, scanning electronic microscopy, atomic force microscopy, high-precision microbalance, and X-ray photoelectron spectroscopy. The experimental results indicate that the transmittance of Kapton film will be reduced by AO irradiation notably, and its color deepens from pale yellow to brown. Surface roughness of the AO-treated sample is already increased obviously after AO irradiation for 5 hours, and exhibits a flannel-like appearance after 15 hours’ exposure in AO beam. The imide rings and benzene rings in kapton molecule are partially decomposed, and some new bonds form during AO irradiation. The mass loss of kapton film increases linearly with the increase of AO fluence, which is resulted from the formation of volatile products, such as CO, CO2 and NOx. The breakage in structure and degradation in properties of AO-treated Kapton film can be attributed to the integrated effect ofimpaction and oxidization of AO beam. The test results agree well with the space flight experimental data.
基金the National Natural Science Foundation of China(No.42076069)。
文摘The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.
基金supported by the Natural Science Foundation of Hebei Province(E2024209052)the Youth Scholars Promotion Plan of North China University of Science and Technology(QNTJ202307).
文摘Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.
基金financially supported by the National Natural Science Foundation of China(Nos.52273019,62173065,22133002,22273031,and 12274056)Fundamental Research Funds for the Central Universities(No.04442024074)+2 种基金NationalKey R&D Program of China(No.2022YFB3707300)Beijing Natural Science Foundation(No.4242040)Scientific Research Funds Project of Liaoning Provincial Department of Education(No.LJKZ0034)。
文摘The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.
文摘To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.
基金funded by Innovation and Development Special Project of China Meteorological Administration(CXFZ2022J038,CXFZ2024J035)Sichuan Science and Technology Program(No.2023YFQ0072)+1 种基金Key Laboratory of Smart Earth(No.KF2023YB03-07)Automatic Software Generation and Intelligent Service Key Laboratory of Sichuan Province(CUIT-SAG202210).
文摘Accurate cloud classification plays a crucial role in aviation safety,climate monitoring,and localized weather forecasting.Current research has been focusing on machine learning techniques,particularly deep learning based model,for the types identification.However,traditional approaches such as convolutional neural networks(CNNs)encounter difficulties in capturing global contextual information.In addition,they are computationally expensive,which restricts their usability in resource-limited environments.To tackle these issues,we present the Cloud Vision Transformer(CloudViT),a lightweight model that integrates CNNs with Transformers.The integration enables an effective balance between local and global feature extraction.To be specific,CloudViT comprises two innovative modules:Feature Extraction(E_Module)and Downsampling(D_Module).These modules are able to significantly reduce the number of model parameters and computational complexity while maintaining translation invariance and enhancing contextual comprehension.Overall,the CloudViT includes 0.93×10^(6)parameters,which decreases more than ten times compared to the SOTA(State-of-the-Art)model CloudNet.Comprehensive evaluations conducted on the HBMCD and SWIMCAT datasets showcase the outstanding performance of CloudViT.It achieves classification accuracies of 98.45%and 100%,respectively.Moreover,the efficiency and scalability of CloudViT make it an ideal candidate for deployment inmobile cloud observation systems,enabling real-time cloud image classification.The proposed hybrid architecture of CloudViT offers a promising approach for advancing ground-based cloud image classification.It holds significant potential for both optimizing performance and facilitating practical deployment scenarios.
基金supported by the National Natural Science Foundation of China(22438005,22108117).
文摘Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.
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supported by the Science Fund for the Gansu Provincial Natural Science Foundation Project(22JR5RA339).
文摘Land use/cover change(LUCC)constitutes the spatial and temporal patterns of ecological security,and the construction of ecological networks is an effective way to ensure ecological security.Exploring the spatial and temporal change characteristics of ecological network and analyzing the integrated relationship between LUCC and ecological security are crucial for ensuring regional ecological security.Gansu is one of the provinces with fragile ecological environment in China,and rapid changes in land use patterns in recent decades have threatened ecological security.Therefore,taking Gansu Province as the study area,this study simulated its land use pattern in 2050 using patch-generating land use simulation(PLUS)model based on the LUCC trend from 2000 to 2020 and integrated the LUCC into morphological spatial pattern analysis(MSPA)to identify ecological sources and extract the ecological corridors to construct ecological network using circuit theory.The results revealed that,according to the prediction results in 2050,the areas of cultivated land,forest land,grassland,water body,construction land,and unused land would be 63,447.52,39,510.80,148,115.18,4605.21,8368.89,and 161,752.40 km^(2),respectively.The number of ecological sources in Gansu Province would increase to 80,with a total area of 99,927.18 km^(2).The number of ecological corridors would increase to 191,with an estimated total length of 6120.66 km.Both ecological sources and ecological corridors showed a sparse distribution in the northwest and dense distribution in the southeast of the province at the spatial scale.The number of ecological pinch points would reach 312 and the total area would expect to increase to 842.84 km^(2),with the most pronounced increase in the Longdong region.Compared with 2020,the number and area of ecological barriers in 2050 would decrease significantly by 63 and 370.71 km^(2),respectively.In general,based on the prediction results,the connectivity of ecological network of Gansu Province would increase in 2050.To achieve the predicted ecological network in 2050,emphasis should be placed on the protection of cultivated land and ecological land,the establishment of ecological sources in desert areas,the reinforcement of the protection for existing ecological sources,and the construction of ecological corridors to enhance the stability of ecological network.This study provides valuable theoretical support and references for the future construction of ecological networks and regional land resource management decision-making.
基金Project supported by the National MCF Energy Research and Development Program of China(Grant No.2018YFE0308101)the National Key Research and Development Program of China(Grant No.2018YFB0704000)+1 种基金the Suqian Science and Technology Program(Grant No.K202337)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.23KJD490001).
文摘Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.
基金supported by the Science and Technology Project of State Grid Corporation of China(5419-202199552A-0-5-ZN).
文摘Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.
基金supported by the National Natural Science Foundation of China(No.52275352)the National Key Research and Development Program of China(No.2022YFB3706902)Inner Mongolia-SJTU Science and Technology Cooperation Special Project(No.2023XYJG0001-01-01).
文摘Pronounced compositional fluctuations in CrMnFeCoNi high-entropy alloys(HEAs)lead to variations of the stacking-fault energy(SFE),which dominates the dislocation behavior and mechanical properties.However,studies on the underlying dislocation behaviors and deformation mechanisms as a function of composition(Cr/Ni ratio)within CrMnFeCoNi HEAs are largely lacking,which hinders further understanding of the composition-structure-property relationships for the rational design of HEAs.Atomistic simulations were employed in this study to investigate the core structures and dynamic behaviors of a/2<110>edge dislocations in non-equiatomic CrMnFeCoNi HEA,as well as its plasticity mechanisms.The results show that the core structure of a/2<110>edge dislocations is planar after energy minimization,but with significant variations in the separation distance between two partial dislocations along the dislocation line owing to the complex local composition.The effects of the Cr/Ni ratio on the dislocation-solute interactions during dislocation gliding were calculated and discussed.Additionally,snapshots of dislocation motion under shear stress were analyzed.The observations indicate that the strengthening of the non-equiatomic CrMnFeCoNi HEA with increasing Cr concentration is not contributed by the expected solute/dislocation interactions,but the observed events of edge extended dislocation climbing through jog nucleation.The unusual but reasonable dislocation climbing phenomenon and the resultant strengthening observed in this study open extraordinary opportunities for obtaining outstanding mechanical properties in non-equiatomic CrMnFeCoNi HEAs by tailoring the compositional variations.
文摘Carbon nanotubes(CNTs),black phosphorus nanotubes(BPNTs),and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems(NEMS),energy storage,and sensing technologies due to their exceptional mechanical,electrical,and thermal properties.This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials,with a particular focus on insights gained from molecular dynamics(MD)simulations.Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs,fabrication and stability challenges associated with BPNTs,and the emerging potential of graphyne nanotubes(GNTs).The review also outlines design strategies for enhancing nanodevice performance and underscores the importance of future efforts in experimental validation,multi-scale coupling analyses,and the development of novel nanocomposites to accelerate practical deployment.
