The oxidation of lignin model compounds to esters via C-C bond cleavage has attracted considerable attention,as esters could be used as important polymer precursors and pharmaceutical intermediates.However,most studie...The oxidation of lignin model compounds to esters via C-C bond cleavage has attracted considerable attention,as esters could be used as important polymer precursors and pharmaceutical intermediates.However,most studies focus on designing homogeneous or noble metal catalysts and conducting the reactions under basic conditions.Here,we report an efficient process for the C-C bond cleavage of lignin model compounds and selectively producing esters over different shaped CeO_(2)(i.e.,nanospheres(S),nanorods(R),nanoparticles(P),and nanocubes(C))under base-free conditions.Specifically,the yield of methyl anisate from the aerobic oxidation of l-(4-methoxyphenyl)ethanol reaches 77.6%over CeO_(2)-S in one hour(91%in 9 h),exhibiting higher performance compared to other evaluated CeO_(2)catalysts(6.4%-40.2%).Extensivecharacterizations and experimental investigations reveal that the density of weak base sites and oxygen vacancies on the CeO_(2)surface is positively correlated with the yield of methyl esters.Furthermore,the reaction pathway is investigated,which confirms that 1-(4-methoxyphenyl)ethanol first undergoes two reactions(i.e.,etherification and dehydrogenation)to produce intermediates of1-methoxy-4-(1-methoxy-ethyl)-benzene and 1-(4-methoxyphenyl)ethanone,respectively,followed by a series of functional group transformations to generate the targeted methyl anisate ultimately.展开更多
Systems with quenched disorder possess complex energy landscapes that are challenging to explore under conventional Monte Carlo methods.In this work,we implement an efficient entropy sampling scheme for accurate compu...Systems with quenched disorder possess complex energy landscapes that are challenging to explore under conventional Monte Carlo methods.In this work,we implement an efficient entropy sampling scheme for accurate computation of the entropy function in low-energy regions.The method is applied to the two-dimensional±J random-bond Ising model,where frustration is controlled by the fraction p of ferromagnetic bonds.We investigate the low-temperature paramagnetic–ferromagnetic phase boundary below the multicritical point at T_(N)=0.9530(4),P_(N)=0.89078(8),as well as the zerotemperature ferromagnetic–spin-glass transition.Finite-size scaling analysis reveals that the phase boundary for T<T_(N) exhibits reentrant behavior.By analyzing the evolution of the magnetizationresolved density of states g(E,M)and ground-state spin configurations against increasing frustration,we provide strong evidence that the zero-temperature transition is a mixed-order.Finite-size scaling conducted on the spin-glass side supports the validity of β=0,whereβis the magnetization exponent,with a correlation length exponentν=1.50(8).Our results provide new insights into the nature of the ferromagnetic-to-spin-glass phase transition in an extensively degenerate ground state.展开更多
Effects of ultrasonic bonding parameters on atomic diffusion, microstructure at the Al-Au interface, and shear strength of Al-Au ultrasonic bonding were investigated by the combining experiments and finite element (FE...Effects of ultrasonic bonding parameters on atomic diffusion, microstructure at the Al-Au interface, and shear strength of Al-Au ultrasonic bonding were investigated by the combining experiments and finite element (FE) simulation. The quantitative model of atomic diffusion, which is related to the ultrasonic bonding parameters, time and distance, is established to calculate the atomic diffusion of the Al-Au interface. The maximum relative error between the calculated and experimental fraction of Al atom is 7.35%, indicating high prediction accuracy of this model. During the process of ultrasonic bonding, Au8Al3 is the main intermetallic compound (IMC) at the Al-Au interface. With larger bonding forces, higher ultrasonic powers and longer bonding time, it is more difficult to remove the oxide particles from the Al-Au interface, which hinders the atomic diffusion. Therefore, the complicated stress state and the existence of oxide particles both promotes the formation of holes. The shear strength of Al-Au ultrasonic bonding increases with increasing bonding force, ultrasonic power and bonding time. However, combined with the presence of holes at especial parameters, the optimal ultrasonic bonding parameter is confirmed to be a bonding force of 23 gf, ultrasonic power of 75 mW and bonding time of 21 ms.展开更多
The particulate discrete element method(DEM) can be employed to capture the response of rock,provided that appropriate bonding models are used to cement the particles to each other.Simulations of laboratory tests are ...The particulate discrete element method(DEM) can be employed to capture the response of rock,provided that appropriate bonding models are used to cement the particles to each other.Simulations of laboratory tests are important to establish the extent to which those models can capture realistic rock behaviors.Hitherto the focus in such comparison studies has either been on homogeneous specimens or use of two-dimensional(2D) models.In situ rock formations are often heterogeneous,thus exploring the ability of this type of models to capture heterogeneous material behavior is important to facilitate their use in design analysis.In situ stress states are basically three-dimensional(3D),and therefore it is important to develop 3D models for this purpose.This paper revisits an earlier experimental study on heterogeneous specimens,of which the relative proportions of weaker material(siltstone) and stronger,harder material(sandstone) were varied in a controlled manner.Using a 3D DEM model with the parallel bond model,virtual heterogeneous specimens were created.The overall responses in terms of variations in strength and stiffness with different percentages of weaker material(siltstone) were shown to agree with the experimental observations.There was also a good qualitative agreement in the failure patterns observed in the experiments and the simulations,suggesting that the DEM data enabled analysis of the initiation of localizations and micro fractures in the specimens.展开更多
Only two macroscopic parameters are needed to describe the mechanical properties of linear elastic solids, i.e. the Poisson＇s ratio and Young＇s modulus. Correspondingly, there should be two microscopic parameters to...Only two macroscopic parameters are needed to describe the mechanical properties of linear elastic solids, i.e. the Poisson＇s ratio and Young＇s modulus. Correspondingly, there should be two microscopic parameters to determine the mechanical properties of material if the macroscopic mechanical properties of linear elastic solids are derived from the microscopic level. Enlightened by this idea, a multiscale mechanical model for material, the virtual multi-dimensional internal bonds （VMIB） model, is proposed by incorporating a shear bond into the virtual internal bond （VIB） model. By this modification, the VMIB model associates the macro mechanical properties of material with the microscopic mechanical properties of discrete structure and the corresponding relationship between micro and macro parameters is derived. The tensor quality of the energy density function, which contains coordinate vector, is mathematically proved. From the point of view of VMIB, the macroscopic nonlinear behaviors of material could be attributed to the evolution of virtual bond distribution density induced by the imposed deformation. With this theoretical hypothesis, as an application example, a uniaxial compressive failure of brittle material is simulated. Good agreement between the experimental results and the simulated ones is found.展开更多
This article introduces an element diffusion behavior model for a titanium/steel explosive clad plate characterized by a typical curved interface during the heat-treatment process. A series of heat-treatment experimen...This article introduces an element diffusion behavior model for a titanium/steel explosive clad plate characterized by a typical curved interface during the heat-treatment process. A series of heat-treatment experiments were conducted in the temperature range from 750℃ to 950℃, and the effects of heat-treatment parameters on the microstructural evolution and diffusion behavior were investigated by optical microscopy, scanning electron microscopy, X-ray diffraction analysis, and electron-probe microanalysis. Carbon atoms within the steel matrix were observed to diffuse toward the titanium matrix and to aggregate at the bonding interface at 850℃ or lower; in contrast, when the temperature exceeded 850℃, the mutual diffusion of Ti and Fe occurred, along with the diffusion of C atoms, resulting in the for- marion of Ti-Fe intermetallics （Fe2Ti/FeTi）. The diffusion distances of C, Ti, and Fe atoms increased with increasing heating temperature and/or holding time. On the basis of this diffusion behavior, a novel diffusion model was proposed. This model considers the effects of various factors, including the curvature radius of the curved interface, the diffusion coefficient, the heating temperature, and the holding rime. The experimental results show good agreement with the calculated values. The proposed model could clearly provide a general prediction of the elements＇ diffusion at both straight and curved interfaces.展开更多
This review presents a thorough survey of the roll bonding process with a focus on the bimetallic bars/tubes as well as the bonding models and criteria.The review aims to provide insight into cold,hot and cryogenic bo...This review presents a thorough survey of the roll bonding process with a focus on the bimetallic bars/tubes as well as the bonding models and criteria.The review aims to provide insight into cold,hot and cryogenic bonding mechanisms at the micro and atomic scale and act as a guide for researchers working on roll bonding,other joining processes and bonding simulation.Mean-while,the shortcomings of roll bonding processes are presented from the aspect of formable shapes,while bonding models are shown from the aspect of calculation time,convergence,interface behav-ior of dissimilar materials as well as hot bonding status prediction.Two well-accepted numerical methodologies of bonding models,namely the contact algorithm and cohesive zone model(CZM)of bonding models and in simulations of the bonding process are highlighted.Particularly,recent advances and trends in the application of the combination of mechanical interlocking and metallurgical bonding,special energy fields,gradient structure,novel materials,green technology and soft computing method in the roll bonding process are also discussed.The challenges for advancing and prospects of the roll bonding process and bonding model are presented in an attempt to shed some light on the future research direction.展开更多
This paper seeks to outline a novel three-layer model and a new birth-dteath element solution technique to evaluate static strength of notched metallic panel repaired with bonded com- posite patch and to optimize mate...This paper seeks to outline a novel three-layer model and a new birth-dteath element solution technique to evaluate static strength of notched metallic panel repaired with bonded com- posite patch and to optimize material parameters. The higher order 3D, 8-node isotropic solid ele- ment and 8-node anisotropic layered solid element with three degrees of freedom per node are respectively implemented to model substrate panel, adhesive layer and composite patch to establish three-layer model of repaired panel. The new solving technique based on birth-death element is developed to allow solution of the stress pattern of repaired panel for identifying failure mode. The new model and its solution are used to model failure mode and residual strength of repaired panel, and the obtained results have a good agreement with the experimental findings. Finally, the influences of material parameter of adhesive layer and composite patch on the residual strength of repaired panel are investigated for optimizing material properties to meet operational and envi- ronmental constraints.展开更多
This paper studies the critical behaviours and magnetic properties of three-dimensional bond and anisotropy dilution Blume-Capel model （BCM） in the presence of an applied field within the effective field theory. The...This paper studies the critical behaviours and magnetic properties of three-dimensional bond and anisotropy dilution Blume-Capel model （BCM） in the presence of an applied field within the effective field theory. The trajectory of tricritical point, reentrant transitions and degenerate patterns of anisotropy are obtained both for the bond and the anisotropy dilutions. The global phase diagrams demonstrate unusually reentrant phenomena. The temperature dependences of magnetization curves undergo remarkable spin glass behaviour at low temperatures, and transform from ferromagnetism to paramagnetism at high temperature in applied fields. Temperature dependence of magnetic susceptibility curve is in qualitative agreement with experimental result.展开更多
Based on current theories of diffusion and creep cavity closure at high temperature, a theoretical analysis of phase transformation diffusion bonding for T8/T8 eutectoid steel is carried out. The diffusion bonding is ...Based on current theories of diffusion and creep cavity closure at high temperature, a theoretical analysis of phase transformation diffusion bonding for T8/T8 eutectoid steel is carried out. The diffusion bonding is mainly described as two-stage process: Ⅰ The interfacial cavity with shape change from diamond to cylinder.Ⅱ The radius of the cylindrical cavity are reduced and eliminated gradually. A new theoretical model is established for the process of transformation superplastic diffusion bonding (TSDB) on the basis of a theoretical model for isothermal superplastic diffusion. The model can predict the bonding quality which is affected by technological parameters, such as limit cycling temperature, the compressive stress, the numbers of thermal cycles and temperature cycling through the phase transformation in the thermal cycling and so on. Results show that the maximum temperature, the compressive stress, the numbers of thermal cycles and the rate of temperature changing speed in the thermal cycling have an important influence on TSDB process. Meanwhile, reasonable technological parameters chosen from theoretical analysis is in good agreement with those obtained from experimental results.展开更多
Based on twin-roll casting, a cast-rolling force model was proposed to predict the rolling force in the bimetal solid-liquid cast-rolling bonding(SLCRB) process. The solid-liquid bonding zone was assumed to be below t...Based on twin-roll casting, a cast-rolling force model was proposed to predict the rolling force in the bimetal solid-liquid cast-rolling bonding(SLCRB) process. The solid-liquid bonding zone was assumed to be below the kiss point(KP). The deformation resistance of the liquid zone was ignored. Then, the calculation model was derived. A 2D thermal-flow coupled simulation was established to provide a basis for the parameters in the model, and then the rolling forces of the Cu/Al clad strip at different rolling speeds were calculated. Meanwhile, through measurement experiments, the accuracy of the model was verified. The influence of the rolling speed, the substrate strip thickness, and the material on the rolling force was obtained. The results indicate that the rolling force decreases with the increase of the rolling speed and increases with the increase of the thickness and thermal conductivity of the substrate strip. The rolling force is closely related to the KP height. Therefore, the formulation of reasonable process parameters to control the KP height is of great significance to the stability of cast-rolling forming.展开更多
The key parameters of the adhesive layer of a reinforcing patch are of great significance and affect the ability to suppress crack propagation in an Al–Li alloy patch-reinforced structure.This paper proposes a method...The key parameters of the adhesive layer of a reinforcing patch are of great significance and affect the ability to suppress crack propagation in an Al–Li alloy patch-reinforced structure.This paper proposes a method to determine the key parameters of the adhesive layer of adhesively bonded joints in the Al–Li alloy patch-reinforced structure.A zero-thickness cohesive zone model(CZM)was selected to simulate the adhesive layer’s fracture process,and an orthogonal simulation was designed to compare against the test results.A three-dimensional progressive damage model of an Al–Li alloy patch-reinforced structure with single-lap adhesively bonded joints was developed.The simulation’s results closely agree with the test results,demonstrating that this method of determining the key parameters is likely accurate.The results also verify the correctness of the cohesive strength and fracture energy,the two key parameters of the cohesive zone model.The model can accurately predict the strength and fracture process of adhesively bonded joints,and can be used in research to suppress crack propagation in Al–Li alloy patch-reinforced structures.展开更多
The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the...The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.展开更多
Freezing in ice rubble is a common phenomenon in cold regions,which can consolidate loose blocks and change their mechanical properties.To model the cohesive effect in frozen ice rubble,and to describe the fragmentati...Freezing in ice rubble is a common phenomenon in cold regions,which can consolidate loose blocks and change their mechanical properties.To model the cohesive effect in frozen ice rubble,and to describe the fragmentation behavior with a large external forces exerted,a freeze-bond model based on the dilated polyhedral discrete element method(DEM)is proposed.Herein,imaginary bonding is initialized at the contact points to transmit forces and moments,and the initiation of the damage is detected using the hybrid fracture model.The model is validated through the qualitative agreement between the simulation results and the analytical solution of two bonding particles.To study the effect of freeze-bond on the floating ice rubble,punch-through tests were simulated on the ice rubble under freezing and nonfreezing conditions.The deformation and resistance of the ice rubble are investigated during indenter penetration.The influence of the internal friction coefficient on the strength of the ice rubble is determined.The results indicate that the proposed model can properly describe the consolidated ice rubble,and the freeze-bond effect is of great significance to the ice rubble properties.展开更多
It has been found that there are marked errors in the value of valid opening size of heat-bonded nonwoven fabrics between theoretical calculations and engineering measurements. A new modified theoretical model is adva...It has been found that there are marked errors in the value of valid opening size of heat-bonded nonwoven fabrics between theoretical calculations and engineering measurements. A new modified theoretical model is advanced in this paper. The equivalent diameter of the pore of a fibre web is used to calculate the valid opening size instead of the maximum diameter of inscribed circle used, because the fibres in practical fibre webs are flexible elastomers with definite diameters and the pore of fibre web may produce deformation in screening teat and engineering usage. The results show that the theoretical calculations coincide well with the engineering measurements. This method offers a theoretical basis for computer simulation to the performance of filters of heatbonded nonwoven fabrics.展开更多
Some highly designable protein structures have dented on the surface of their native structures, and are not full compactly folded. According to hydrophobic-polar （HP） model the most designable structures are full c...Some highly designable protein structures have dented on the surface of their native structures, and are not full compactly folded. According to hydrophobic-polar （HP） model the most designable structures are full compactly folded. To investigate the designability of the dented structures, we introduce the hydrogen bond energy in the secondary structures by using the secondary-structure-favored HP model proposed by Ou-yang etc. The result shows that the average designability increases with the strength of the hydrogen bond. The designabilities of the structures with same dented shape increase exponentially with the number of secondary structure sites. The dented structures can have the highest designabilities for a certain value of hydrogen bond energy density.展开更多
The Brazilian test is a widely used method for determining the tensile strength of rocks and for calibrating parameters in bondedparticle models（BPMs）. In previous studies, the Brazilian disc has typically been trim...The Brazilian test is a widely used method for determining the tensile strength of rocks and for calibrating parameters in bondedparticle models（BPMs）. In previous studies, the Brazilian disc has typically been trimmed from a compacted rectangular specimen. The present study shows that different tensile strength values are obtained depending on the compressive loading direction. Several measures are proposed to reduce the anisotropy of the disc. The results reveal that the anisotropy of the disc is significantly influenced by the compactibility of the specimen from which it is trimmed. A new method is proposed in which the Brazilian disc is directly generated with a particle boundary, effectively reducing the anisotropy. The stiffness（particle and bond） and strength（bond） of the boundary are set at less than and greater than those of the disc assembly, respectively,which significantly decreases the stress concentration at the boundary contacts and prevents breakage of the boundary particle bonds. This leads to a significant reduction in the anisotropy of the disc and the discreteness of the tensile strength. This method is more suitable for carrying out a realistic Brazilian test for homogeneous rock-like material in the BPM.展开更多
Bonded blockmodel(BBM)has shownpotential in replicating rockmass behavior aswell as the rockesupport interactionmechanism,but their practical application is limited totwo dimensions due to the high associated computat...Bonded blockmodel(BBM)has shownpotential in replicating rockmass behavior aswell as the rockesupport interactionmechanism,but their practical application is limited totwo dimensions due to the high associated computational demand.To allow for the use of BBM in simulating three-dimensional(3D)problems,this study proposes an integrated 3D continuumetwo-dimensional(2D)discontinuum approach,in context of rock pillars.A cross-section of a granite pillar was simulated using a BBM with a load path from a calibrated mine-scale FLAC^(3D)model.Pillar support as employed in the mine was also incorporated in different stages during the simulation.Themodel was calibrated by varying the input parameters until the displacements at six locations within the pillarmatchedthosemeasuredby amulti-point borehole extensometer(MPBX)inthe field.The calibratedmodel was subsequently used to understand how the support and load path influenced the damage evolution in the pillar.The shear component of the load pathwas found to have amajor effect on the severity and extent of the damaged regions.When the support density was increased in the model,the lateral displacements along the pillar walls were significantly suppressed in a somewhat unpredictable manner.Thiswas explained by the interaction between the supports and the damaged regions at the corners,which ultimately modified the stresses along the pillar periphery.The amount of displacement reduction obtained by increasing the support density illustrates the potential of BBMto be used as a support design tool.展开更多
Within the effective field theory （EFT）, staggered quadrupolar phase and bicritical point of spin-1 bond and anisotropy dilution Blume-Emery-Griffiths model is studied on simple cubic lattice in the restricted range...Within the effective field theory （EFT）, staggered quadrupolar phase and bicritical point of spin-1 bond and anisotropy dilution Blume-Emery-Griffiths model is studied on simple cubic lattice in the restricted range of biquadratic interaction and bilinear interaction ratio α≤-1. The phase diagrams present a line of staggered quadrupolarparamagnetic （SQ-P） phase and a line of ferromagnetic-paramagnetic （F-P） phase, separated by a bicritical point （BCP）. A large negative ratio and two different dilution factors magnify the range of the SQ phase and reduce range of ferro- magnetic phase in T-α or T-D plane. These parameters can assist the reentrant behavior of the SQ-P line and suppress that of the F-P line. The influence of bond dilution on the BCP is dissimilar to that of anisotropy dilution. There is a degenerate pattern at ground state in T-D plane. Some results obtained by the pure BEG model is in qualitative agreement with the results of Monte Carlo simulations.展开更多
A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimen...A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The stability constant recorded high values indicating the high stability of the formed complex. In chloroform, ethanol, methanol and acetonitrile were found the stoichiometric ratio 1:1. The solid complex was prepared and characterized by different spectroscopy techniques. FTIR, 1H and 13C NMR studies supported the presence of proton and charge transfers in the formed complex. Complemented with experimental results, molecular modelling using the density functional theory (DFT) calculations was carried out in the gas, chloroform and methanol phases where the existence of charge and hydrogen transfers. Finally, a good consistency between experimental and theoretical calculations was found confirming that the applied basis set is the suitable one for the system under investigation.展开更多
基金financially supported by the National Key Research and Development Program of China(No.2023YFD2200505)the National Natural Science Foundation of China(No.22202105)+3 种基金the Natural Science Foundation of Jiangsu Higher Education Institutions of China(No.21KJA150003)the Innovation and Entrepreneurship Team Program of Jiangsu Province(No.JSSCTD202345)the Postgraduate Research&Practice Innovation Program of Jiangsu Province(No.KYCX23_1163)the China Postdoctoral Science Foundation(Nos.2023M731703 and 2024T170415)
文摘The oxidation of lignin model compounds to esters via C-C bond cleavage has attracted considerable attention,as esters could be used as important polymer precursors and pharmaceutical intermediates.However,most studies focus on designing homogeneous or noble metal catalysts and conducting the reactions under basic conditions.Here,we report an efficient process for the C-C bond cleavage of lignin model compounds and selectively producing esters over different shaped CeO_(2)(i.e.,nanospheres(S),nanorods(R),nanoparticles(P),and nanocubes(C))under base-free conditions.Specifically,the yield of methyl anisate from the aerobic oxidation of l-(4-methoxyphenyl)ethanol reaches 77.6%over CeO_(2)-S in one hour(91%in 9 h),exhibiting higher performance compared to other evaluated CeO_(2)catalysts(6.4%-40.2%).Extensivecharacterizations and experimental investigations reveal that the density of weak base sites and oxygen vacancies on the CeO_(2)surface is positively correlated with the yield of methyl esters.Furthermore,the reaction pathway is investigated,which confirms that 1-(4-methoxyphenyl)ethanol first undergoes two reactions(i.e.,etherification and dehydrogenation)to produce intermediates of1-methoxy-4-(1-methoxy-ethyl)-benzene and 1-(4-methoxyphenyl)ethanone,respectively,followed by a series of functional group transformations to generate the targeted methyl anisate ultimately.
基金supported by NKRDPC-2022YFA1402802,NSFC-92165204the Research Grants Council of the HKSAR under Grant Nos.12304020 and 12301723+2 种基金Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices under Grant No.2022B1212010008Guangdong Fundamental Research Center for Magnetoelectric Physics under Grant No.2024B0303390001Guangdong Provincial Quantum Science Strategic Initiative under Grant No.GDZX2401010。
文摘Systems with quenched disorder possess complex energy landscapes that are challenging to explore under conventional Monte Carlo methods.In this work,we implement an efficient entropy sampling scheme for accurate computation of the entropy function in low-energy regions.The method is applied to the two-dimensional±J random-bond Ising model,where frustration is controlled by the fraction p of ferromagnetic bonds.We investigate the low-temperature paramagnetic–ferromagnetic phase boundary below the multicritical point at T_(N)=0.9530(4),P_(N)=0.89078(8),as well as the zerotemperature ferromagnetic–spin-glass transition.Finite-size scaling analysis reveals that the phase boundary for T<T_(N) exhibits reentrant behavior.By analyzing the evolution of the magnetizationresolved density of states g(E,M)and ground-state spin configurations against increasing frustration,we provide strong evidence that the zero-temperature transition is a mixed-order.Finite-size scaling conducted on the spin-glass side supports the validity of β=0,whereβis the magnetization exponent,with a correlation length exponentν=1.50(8).Our results provide new insights into the nature of the ferromagnetic-to-spin-glass phase transition in an extensively degenerate ground state.
基金Project(2022YFB3707201) supported by the National Key R&D Program of ChinaProject(U2341254) supported by the Ye Qisun Science Foundation of National Natural Science Foundation of China+1 种基金Projects(0604022GH0202143,0604022SH0201143) supported by the NPU Aoxiang Distinguished Young Scholars,ChinaProject supported by the Funding of Young Top-notch Talent of the National Ten Thousand Talent Program,China。
文摘Effects of ultrasonic bonding parameters on atomic diffusion, microstructure at the Al-Au interface, and shear strength of Al-Au ultrasonic bonding were investigated by the combining experiments and finite element (FE) simulation. The quantitative model of atomic diffusion, which is related to the ultrasonic bonding parameters, time and distance, is established to calculate the atomic diffusion of the Al-Au interface. The maximum relative error between the calculated and experimental fraction of Al atom is 7.35%, indicating high prediction accuracy of this model. During the process of ultrasonic bonding, Au8Al3 is the main intermetallic compound (IMC) at the Al-Au interface. With larger bonding forces, higher ultrasonic powers and longer bonding time, it is more difficult to remove the oxide particles from the Al-Au interface, which hinders the atomic diffusion. Therefore, the complicated stress state and the existence of oxide particles both promotes the formation of holes. The shear strength of Al-Au ultrasonic bonding increases with increasing bonding force, ultrasonic power and bonding time. However, combined with the presence of holes at especial parameters, the optimal ultrasonic bonding parameter is confirmed to be a bonding force of 23 gf, ultrasonic power of 75 mW and bonding time of 21 ms.
文摘The particulate discrete element method(DEM) can be employed to capture the response of rock,provided that appropriate bonding models are used to cement the particles to each other.Simulations of laboratory tests are important to establish the extent to which those models can capture realistic rock behaviors.Hitherto the focus in such comparison studies has either been on homogeneous specimens or use of two-dimensional(2D) models.In situ rock formations are often heterogeneous,thus exploring the ability of this type of models to capture heterogeneous material behavior is important to facilitate their use in design analysis.In situ stress states are basically three-dimensional(3D),and therefore it is important to develop 3D models for this purpose.This paper revisits an earlier experimental study on heterogeneous specimens,of which the relative proportions of weaker material(siltstone) and stronger,harder material(sandstone) were varied in a controlled manner.Using a 3D DEM model with the parallel bond model,virtual heterogeneous specimens were created.The overall responses in terms of variations in strength and stiffness with different percentages of weaker material(siltstone) were shown to agree with the experimental observations.There was also a good qualitative agreement in the failure patterns observed in the experiments and the simulations,suggesting that the DEM data enabled analysis of the initiation of localizations and micro fractures in the specimens.
基金Project supported by the National Basic Research Program of China (973 Project) (No. 2002CB412704).
文摘Only two macroscopic parameters are needed to describe the mechanical properties of linear elastic solids, i.e. the Poisson＇s ratio and Young＇s modulus. Correspondingly, there should be two microscopic parameters to determine the mechanical properties of material if the macroscopic mechanical properties of linear elastic solids are derived from the microscopic level. Enlightened by this idea, a multiscale mechanical model for material, the virtual multi-dimensional internal bonds （VMIB） model, is proposed by incorporating a shear bond into the virtual internal bond （VIB） model. By this modification, the VMIB model associates the macro mechanical properties of material with the microscopic mechanical properties of discrete structure and the corresponding relationship between micro and macro parameters is derived. The tensor quality of the energy density function, which contains coordinate vector, is mathematically proved. From the point of view of VMIB, the macroscopic nonlinear behaviors of material could be attributed to the evolution of virtual bond distribution density induced by the imposed deformation. With this theoretical hypothesis, as an application example, a uniaxial compressive failure of brittle material is simulated. Good agreement between the experimental results and the simulated ones is found.
文摘This article introduces an element diffusion behavior model for a titanium/steel explosive clad plate characterized by a typical curved interface during the heat-treatment process. A series of heat-treatment experiments were conducted in the temperature range from 750℃ to 950℃, and the effects of heat-treatment parameters on the microstructural evolution and diffusion behavior were investigated by optical microscopy, scanning electron microscopy, X-ray diffraction analysis, and electron-probe microanalysis. Carbon atoms within the steel matrix were observed to diffuse toward the titanium matrix and to aggregate at the bonding interface at 850℃ or lower; in contrast, when the temperature exceeded 850℃, the mutual diffusion of Ti and Fe occurred, along with the diffusion of C atoms, resulting in the for- marion of Ti-Fe intermetallics （Fe2Ti/FeTi）. The diffusion distances of C, Ti, and Fe atoms increased with increasing heating temperature and/or holding time. On the basis of this diffusion behavior, a novel diffusion model was proposed. This model considers the effects of various factors, including the curvature radius of the curved interface, the diffusion coefficient, the heating temperature, and the holding rime. The experimental results show good agreement with the calculated values. The proposed model could clearly provide a general prediction of the elements＇ diffusion at both straight and curved interfaces.
基金supported by the National Key R&D Program of China(No.:2018YFA0707300)National Natural Science Foundation of China(No.:51905372)+1 种基金Major Program of National Natural Science Foundation of China(No.:U1710254)Fundamental Research Program of Shanxi Province(No.:20210302124115).
文摘This review presents a thorough survey of the roll bonding process with a focus on the bimetallic bars/tubes as well as the bonding models and criteria.The review aims to provide insight into cold,hot and cryogenic bonding mechanisms at the micro and atomic scale and act as a guide for researchers working on roll bonding,other joining processes and bonding simulation.Mean-while,the shortcomings of roll bonding processes are presented from the aspect of formable shapes,while bonding models are shown from the aspect of calculation time,convergence,interface behav-ior of dissimilar materials as well as hot bonding status prediction.Two well-accepted numerical methodologies of bonding models,namely the contact algorithm and cohesive zone model(CZM)of bonding models and in simulations of the bonding process are highlighted.Particularly,recent advances and trends in the application of the combination of mechanical interlocking and metallurgical bonding,special energy fields,gradient structure,novel materials,green technology and soft computing method in the roll bonding process are also discussed.The challenges for advancing and prospects of the roll bonding process and bonding model are presented in an attempt to shed some light on the future research direction.
基金supported by the National Natural Science Foundation (No. 51075019)Aeronautical Science Foundation of China (No. 20095251024)
文摘This paper seeks to outline a novel three-layer model and a new birth-dteath element solution technique to evaluate static strength of notched metallic panel repaired with bonded com- posite patch and to optimize material parameters. The higher order 3D, 8-node isotropic solid ele- ment and 8-node anisotropic layered solid element with three degrees of freedom per node are respectively implemented to model substrate panel, adhesive layer and composite patch to establish three-layer model of repaired panel. The new solving technique based on birth-death element is developed to allow solution of the stress pattern of repaired panel for identifying failure mode. The new model and its solution are used to model failure mode and residual strength of repaired panel, and the obtained results have a good agreement with the experimental findings. Finally, the influences of material parameter of adhesive layer and composite patch on the residual strength of repaired panel are investigated for optimizing material properties to meet operational and envi- ronmental constraints.
基金Project supported by the Education Bureau Key Natural Science Foundation of Jiangsu Province （Grant No 03KJA140117） and by the 0pen Foundation of Jiangsu Key Laboratory of Thin Film （Grant No K2022）.
文摘This paper studies the critical behaviours and magnetic properties of three-dimensional bond and anisotropy dilution Blume-Capel model （BCM） in the presence of an applied field within the effective field theory. The trajectory of tricritical point, reentrant transitions and degenerate patterns of anisotropy are obtained both for the bond and the anisotropy dilutions. The global phase diagrams demonstrate unusually reentrant phenomena. The temperature dependences of magnetization curves undergo remarkable spin glass behaviour at low temperatures, and transform from ferromagnetism to paramagnetism at high temperature in applied fields. Temperature dependence of magnetic susceptibility curve is in qualitative agreement with experimental result.
文摘Based on current theories of diffusion and creep cavity closure at high temperature, a theoretical analysis of phase transformation diffusion bonding for T8/T8 eutectoid steel is carried out. The diffusion bonding is mainly described as two-stage process: Ⅰ The interfacial cavity with shape change from diamond to cylinder.Ⅱ The radius of the cylindrical cavity are reduced and eliminated gradually. A new theoretical model is established for the process of transformation superplastic diffusion bonding (TSDB) on the basis of a theoretical model for isothermal superplastic diffusion. The model can predict the bonding quality which is affected by technological parameters, such as limit cycling temperature, the compressive stress, the numbers of thermal cycles and temperature cycling through the phase transformation in the thermal cycling and so on. Results show that the maximum temperature, the compressive stress, the numbers of thermal cycles and the rate of temperature changing speed in the thermal cycling have an important influence on TSDB process. Meanwhile, reasonable technological parameters chosen from theoretical analysis is in good agreement with those obtained from experimental results.
基金The authors are grateful for the financial supports from the National Natural Science Foundation of China(51974278)the Distinguished Young Fund of Natural Science Foundation of Hebei Province,China(E2018203446).
文摘Based on twin-roll casting, a cast-rolling force model was proposed to predict the rolling force in the bimetal solid-liquid cast-rolling bonding(SLCRB) process. The solid-liquid bonding zone was assumed to be below the kiss point(KP). The deformation resistance of the liquid zone was ignored. Then, the calculation model was derived. A 2D thermal-flow coupled simulation was established to provide a basis for the parameters in the model, and then the rolling forces of the Cu/Al clad strip at different rolling speeds were calculated. Meanwhile, through measurement experiments, the accuracy of the model was verified. The influence of the rolling speed, the substrate strip thickness, and the material on the rolling force was obtained. The results indicate that the rolling force decreases with the increase of the rolling speed and increases with the increase of the thickness and thermal conductivity of the substrate strip. The rolling force is closely related to the KP height. Therefore, the formulation of reasonable process parameters to control the KP height is of great significance to the stability of cast-rolling forming.
基金Project(51575535)supported by the National Natural Science Foundation of ChinaProject(2015CX002)supported by the Innovation-driven Plan in Central South University,China+2 种基金Project(zzyjkt2013-09B)supported by the Fund of the State Key Laboratory of High Performance Manufacturing,ChinaProject(2017zzts638)supported by the Fundamental Research Funds for the Central Universities,ChinaProject(2016RS2015)supported by the Scientific and Technological Leading Talent Projects of Hunan Province,China
文摘The key parameters of the adhesive layer of a reinforcing patch are of great significance and affect the ability to suppress crack propagation in an Al–Li alloy patch-reinforced structure.This paper proposes a method to determine the key parameters of the adhesive layer of adhesively bonded joints in the Al–Li alloy patch-reinforced structure.A zero-thickness cohesive zone model(CZM)was selected to simulate the adhesive layer’s fracture process,and an orthogonal simulation was designed to compare against the test results.A three-dimensional progressive damage model of an Al–Li alloy patch-reinforced structure with single-lap adhesively bonded joints was developed.The simulation’s results closely agree with the test results,demonstrating that this method of determining the key parameters is likely accurate.The results also verify the correctness of the cohesive strength and fracture energy,the two key parameters of the cohesive zone model.The model can accurately predict the strength and fracture process of adhesively bonded joints,and can be used in research to suppress crack propagation in Al–Li alloy patch-reinforced structures.
基金funded by the National Basic Research Programs of China(Grant Nos.2011CB013504 and 2014CB046901)the National Funds for Distinguished Young Scientists of China(Grant No.51025932)the National Nature Science Foundation of China(Grant No.41372272)
文摘The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.
基金the National Key Research and Devel-opment Program of China(Grant No.2018YFA0605902)the National Natural Science Foun-dation of China(Grant Nos.20212024,11872136)China Postdoctoral Science Foundation(Grant No.2020M670746).
文摘Freezing in ice rubble is a common phenomenon in cold regions,which can consolidate loose blocks and change their mechanical properties.To model the cohesive effect in frozen ice rubble,and to describe the fragmentation behavior with a large external forces exerted,a freeze-bond model based on the dilated polyhedral discrete element method(DEM)is proposed.Herein,imaginary bonding is initialized at the contact points to transmit forces and moments,and the initiation of the damage is detected using the hybrid fracture model.The model is validated through the qualitative agreement between the simulation results and the analytical solution of two bonding particles.To study the effect of freeze-bond on the floating ice rubble,punch-through tests were simulated on the ice rubble under freezing and nonfreezing conditions.The deformation and resistance of the ice rubble are investigated during indenter penetration.The influence of the internal friction coefficient on the strength of the ice rubble is determined.The results indicate that the proposed model can properly describe the consolidated ice rubble,and the freeze-bond effect is of great significance to the ice rubble properties.
文摘It has been found that there are marked errors in the value of valid opening size of heat-bonded nonwoven fabrics between theoretical calculations and engineering measurements. A new modified theoretical model is advanced in this paper. The equivalent diameter of the pore of a fibre web is used to calculate the valid opening size instead of the maximum diameter of inscribed circle used, because the fibres in practical fibre webs are flexible elastomers with definite diameters and the pore of fibre web may produce deformation in screening teat and engineering usage. The results show that the theoretical calculations coincide well with the engineering measurements. This method offers a theoretical basis for computer simulation to the performance of filters of heatbonded nonwoven fabrics.
基金Supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China (200525)the Science and Tech-nology Program of Wuhan City (20067003111-07)
文摘Some highly designable protein structures have dented on the surface of their native structures, and are not full compactly folded. According to hydrophobic-polar （HP） model the most designable structures are full compactly folded. To investigate the designability of the dented structures, we introduce the hydrogen bond energy in the secondary structures by using the secondary-structure-favored HP model proposed by Ou-yang etc. The result shows that the average designability increases with the strength of the hydrogen bond. The designabilities of the structures with same dented shape increase exponentially with the number of secondary structure sites. The dented structures can have the highest designabilities for a certain value of hydrogen bond energy density.
基金Support provided by the National Basic Research Program of China (2015CB258500, 2015CB058102, 2014CB046904)
文摘The Brazilian test is a widely used method for determining the tensile strength of rocks and for calibrating parameters in bondedparticle models（BPMs）. In previous studies, the Brazilian disc has typically been trimmed from a compacted rectangular specimen. The present study shows that different tensile strength values are obtained depending on the compressive loading direction. Several measures are proposed to reduce the anisotropy of the disc. The results reveal that the anisotropy of the disc is significantly influenced by the compactibility of the specimen from which it is trimmed. A new method is proposed in which the Brazilian disc is directly generated with a particle boundary, effectively reducing the anisotropy. The stiffness（particle and bond） and strength（bond） of the boundary are set at less than and greater than those of the disc assembly, respectively,which significantly decreases the stress concentration at the boundary contacts and prevents breakage of the boundary particle bonds. This leads to a significant reduction in the anisotropy of the disc and the discreteness of the tensile strength. This method is more suitable for carrying out a realistic Brazilian test for homogeneous rock-like material in the BPM.
基金The research conducted for this study was funded by the National Institute for Occupational Safety and Health(NIOSH)under Grant No.200-2016-90154.
文摘Bonded blockmodel(BBM)has shownpotential in replicating rockmass behavior aswell as the rockesupport interactionmechanism,but their practical application is limited totwo dimensions due to the high associated computational demand.To allow for the use of BBM in simulating three-dimensional(3D)problems,this study proposes an integrated 3D continuumetwo-dimensional(2D)discontinuum approach,in context of rock pillars.A cross-section of a granite pillar was simulated using a BBM with a load path from a calibrated mine-scale FLAC^(3D)model.Pillar support as employed in the mine was also incorporated in different stages during the simulation.Themodel was calibrated by varying the input parameters until the displacements at six locations within the pillarmatchedthosemeasuredby amulti-point borehole extensometer(MPBX)inthe field.The calibratedmodel was subsequently used to understand how the support and load path influenced the damage evolution in the pillar.The shear component of the load pathwas found to have amajor effect on the severity and extent of the damaged regions.When the support density was increased in the model,the lateral displacements along the pillar walls were significantly suppressed in a somewhat unpredictable manner.Thiswas explained by the interaction between the supports and the damaged regions at the corners,which ultimately modified the stresses along the pillar periphery.The amount of displacement reduction obtained by increasing the support density illustrates the potential of BBMto be used as a support design tool.
基金the Key Natural Science Foundation of Education Bureau of Jiangsu Province under Grant No.03KJA140117Jiangsu Thin Film Materials Key Laboratory Open Foundation under Grant No.K2022
文摘Within the effective field theory （EFT）, staggered quadrupolar phase and bicritical point of spin-1 bond and anisotropy dilution Blume-Emery-Griffiths model is studied on simple cubic lattice in the restricted range of biquadratic interaction and bilinear interaction ratio α≤-1. The phase diagrams present a line of staggered quadrupolarparamagnetic （SQ-P） phase and a line of ferromagnetic-paramagnetic （F-P） phase, separated by a bicritical point （BCP）. A large negative ratio and two different dilution factors magnify the range of the SQ phase and reduce range of ferro- magnetic phase in T-α or T-D plane. These parameters can assist the reentrant behavior of the SQ-P line and suppress that of the F-P line. The influence of bond dilution on the BCP is dissimilar to that of anisotropy dilution. There is a degenerate pattern at ground state in T-D plane. Some results obtained by the pure BEG model is in qualitative agreement with the results of Monte Carlo simulations.
文摘A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The stability constant recorded high values indicating the high stability of the formed complex. In chloroform, ethanol, methanol and acetonitrile were found the stoichiometric ratio 1:1. The solid complex was prepared and characterized by different spectroscopy techniques. FTIR, 1H and 13C NMR studies supported the presence of proton and charge transfers in the formed complex. Complemented with experimental results, molecular modelling using the density functional theory (DFT) calculations was carried out in the gas, chloroform and methanol phases where the existence of charge and hydrogen transfers. Finally, a good consistency between experimental and theoretical calculations was found confirming that the applied basis set is the suitable one for the system under investigation.
