The capture of atmospheric carbon dioxide by adsorbents is an important strategy to deal with the greenhouse effect.Compared with traditional CO_(2) adsorption materials like activated carbon,silica gel,and zeolite mo...The capture of atmospheric carbon dioxide by adsorbents is an important strategy to deal with the greenhouse effect.Compared with traditional CO_(2) adsorption materials like activated carbon,silica gel,and zeolite molecular sieves,covalent organic frameworks(COFs)have excellent thermal and chemical stabilities and can be produced in many different forms.Using their different possible construction units,ordered structures for specific applications can be produced,giving them broad prospects in fields such as gas storage.This review analyzes the different types of COFs that have been synthesized and their different methods of CO_(2) capture.It then discusses different ways to increase CO_(2) adsorption by changing the internal structure of COFs and modifying their surfaces.The limitations of COF-derived carbon materials in CO_(2) capture are reviewed and,finally,the key role of machine learning and computational simulation in improving CO_(2) adsorption is mentioned,and the current status and future possible uses of COFs are summarized.展开更多
The deposition layer on the discharge channel wall of a Hall thruster after long-term operation occasionally detaches from the wall and interferes with the plasma inside the channel,resulting in current pulse and thre...The deposition layer on the discharge channel wall of a Hall thruster after long-term operation occasionally detaches from the wall and interferes with the plasma inside the channel,resulting in current pulse and threatening the power supply.To understand the generation mechanism of the current pulse,the interaction between the peeling material and the channel plasma was studied by the particle-in-cell and Monte Carlo collision(PIC/MCC)method.The plasma evolution and distribution in the Hall thruster channel when peeling material existed were simulated.Simulation results show that the peeling material changes the electron transportation and ionization,and the effects are related to the position of the peeling material.When the peeling material invades the zone where the ionization rate is originally the highest without peeling material,the ionization process is almost terminated.The ionization suppression by the peeling material will cause the propellant gas to refill the channel exit.As the peeling material moves away,gas discharge is induced near the channel exit,resulting in anode current pulse.展开更多
The labels of VU1 and VU2 in Fig.1(b)of the paper[Chin.Phys.B 34046801(2025)]were not correctly placed.The correct figure is provided.This modification does not affect the result presented in the paper.
Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhi...Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level,which are more easily realized in the absence of interlayer interactions.However,this absence also destabilizes the monolayer forms of many bulk kagome materials,posing significant challenges to their discovery.In this work,we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a“1+3”design framework.Through high-throughput computational screening of 349 candidate materials,we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties.These materials were classified into three categories based on their lattice geometry,symmetry,band gaps,and magnetic configurations.Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels,with orbital contributions varying between oxygen 2p and transition metal d states.This study demonstrates the feasibility of the“1+3”strategy,offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.展开更多
Finite element simulations are carried out to examine the mechanical behavior of the metallic hollow sphere （MHS） material during their large plastic deformation and to estimate the energy absorbing capacity of thes...Finite element simulations are carried out to examine the mechanical behavior of the metallic hollow sphere （MHS） material during their large plastic deformation and to estimate the energy absorbing capacity of these materials under uniaxial compression. A simplified model is proposed from experimental observations to describe the connection between the neighboring spheres, which greatly improves the computation efficiency. The effects of the governing physical and geometrical parameters are evaluated; whilst a special attention is paid to the plateau stress, which is directly related to the energy absorbing capacity. Finally, the empirical functions of the relative material density are proposed for the elastic modulus, yield strength and plateau stress for FCC packing arrangement of hollow spheres, showing a good agreement with the experimental results obtained in our previous study.展开更多
Fiber-reinforced polymer(FRP)composites are renowned for their high mechanical strength,durability,and lightweight properties,making them integral to civil engineering,aerospace,and automotive manufacturing.Traditiona...Fiber-reinforced polymer(FRP)composites are renowned for their high mechanical strength,durability,and lightweight properties,making them integral to civil engineering,aerospace,and automotive manufacturing.Traditionally,the simulation and optimization of FRP materials have relied on finite element(FE)methods,which,while effective,often fall short in capturing the intricate behaviors of these composites under diverse conditions.Concrete examples in this regard involve modeling interfacial cracks,delaminations,or environmental effects that involve nonlinear phenomena.These degradation mechanisms exceed the capacity of classical FE models,as they are not detailed to the required level of detail.This aspect increases the time and computational resources required,leading to a need for optimization regarding fiber reinforcement configurations or multiple scenario load analysis.Thus,FE methods are inefficient compared to AI-based approaches that generalize material behavior based on extensive datasets.The advent of artificial intelligence(AI)has introduced advanced tools capable of enhancing the analysis and design of FRP materials.This review examines the current landscape of AI applications in FRP composite simulations,highlighting existing research gaps.Through a comprehensive bibliometric analysis,the study underscores the limited number of investigations focused on leveraging AI for FRP optimization.Furthermore,it synthesizes findings related to AI-driven simulation techniques,the mechanical properties of FRP composites,and strategies for predicting and improving their durability.This review comprehensively explores the potential of AI to overcome these limitations by synthesizing over 170 scientific works published between 2015 and 2025.Key findings highlight that supervised learning methods—especially neural networks,support vector machines,and gradient boosting models—achieve prediction accuracies above 90%for mechanical properties and defect classification.However,bibliometric analysis reveals that there are limited studies that address AI-driven optimization or standardized datasets for FRP applications.This review identifies eight core classification domains and eight regression domains where AI excels,including defect detection,bond strength prediction,and fiber orientation optimization.展开更多
Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the...Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the characteristic functions of transforming variants has been developed to simulate the formation and evolution of their microstructures. This approach is advantageous in its explicit material symmetry and energy well structure, minimal number of ma- terial coefficients, and easiness in coupling multiple physical processes and order parameters, and has been applied successfully to study the microstructures and macroscopic prop- erties of shape memory alloys, ferroelectrics, ferromagnetic shape memory alloys, and multiferroic magnetoelectric crys- tals and films with increased complexity. In this topical re- view, the formulation of this unconventional phase field approach will be introduced in details, and its applications to various transforming materials will be discussed. Some ex- amples of specific microstructures will also be presented.展开更多
Simulation method was designed to divide Laguerre diagram for right circle group with different weight; out-of-core incremental algorithm for Laguerre diagram was constructed; simulation program development and visual...Simulation method was designed to divide Laguerre diagram for right circle group with different weight; out-of-core incremental algorithm for Laguerre diagram was constructed; simulation program development and visualization was done and simulation was realized in user-specified arbitrary area for simulation of metal materials microstructure, which facilitated the practical application and secondary development of Laguerre diagram in the field of material science engineering. Finally, the utilization of a developed software package exemplified the simulation application of microstructure about metal materials and proved its validity.展开更多
To study the effects of the gamma reflection of multi-element materials,gamma ray transport models of single-element materials,such as iron and lead,and multielement materials,such as polyethylene and ordinary concret...To study the effects of the gamma reflection of multi-element materials,gamma ray transport models of single-element materials,such as iron and lead,and multielement materials,such as polyethylene and ordinary concrete,were established in this study.Relationships among the albedo factors of the gamma photons and energies and average energy of the reflected gamma rays by material type,material thickness,incident gamma energy,and incidence angle of gamma rays were obtained by Monte Carlo simulation.The results show that the albedo factors of single-element and multi-element materials increase rapidly with an increase in the material thickness.When the thickness of the material increases to a certain value,the albedo factors do not increase further but rather tend to the saturation value.The saturation values for the albedo factors of the gamma photons,and energies and the reflection thickness are related not only to the type of material but also to the incident gamma energy and incidence angle of the gamma rays.At a given incident gamma energy,which is between 0.2 and 2.5 MeV,the smaller the effective atomic number of the multi-element material is,the higher the saturation values of the albedo factors are.The larger the incidence angle of the gamma ray is,the greater the saturation value of the gamma albedo factor,saturation reflection thickness,and average saturation energy of the reflected gamma photons are.展开更多
AlSi10Mg fabricated by selective laser melting(SLM)had a unique network-like silicon-rich structure,and the mechanism for its formation was explained by molecular dynamics(MD)simulations.The effects of the silicon-ric...AlSi10Mg fabricated by selective laser melting(SLM)had a unique network-like silicon-rich structure,and the mechanism for its formation was explained by molecular dynamics(MD)simulations.The effects of the silicon-rich phase and Mg-containing structure on corrosion were studied by first-principles methods.According to the simulations,corrosion resistant materials were designed,samples with laser powers of 150 W,200 W and 250 W were fabricated.The results indicated that a local thermal gradient during laser printing caused Si segregation,and the rapid cooling rate lead to a large number of subgrains,which assisted precipitation.The difference in potential caused galvanic corrosion,and a structure with low work function in the molten pool caused pitting.The corrosion resistance of materials processed with a high laser power increased.展开更多
A discrete element method was used to study the evolution of particle crushing in a rockfill sample subjected to triaxial shear. A simple procedure was developed to generate clusters with arbitrary shapes, which resem...A discrete element method was used to study the evolution of particle crushing in a rockfill sample subjected to triaxial shear. A simple procedure was developed to generate clusters with arbitrary shapes, which resembled real rockfill particles. A theoretical method was developed to define the failure criterion for an individual particle subjected to an arbitrary set of contact forces. Then, a series of numerical tests of large-scale drained triaxial tests were conducted to simulate the behaviors of the rockfill sample. Finally, we examined the development of micro-characteristics such as particle crushing, contact characteristics, porosity, deformation, movement, and energy dissipation. The simulation results were partially compared with the laboratory experiments, and good agreement was achieved, demonstrating that the particle crushing model proposed can be used to simulate the drained triaxial test ofrockfill materials. Based on a comparison of macro behaviors of the roekfill sample and micro structures of the particles, the microscopic mechanism of the rockfill materials subjected to triaxial shear was determined qualitatively. It is shown that the crushing rate, rather than the number of crushed particles, can be used to reflect the relationship between macro- and micro-mechanical characteristics of rockfill materials. These research results further develop our understanding of the deformation mechanism of rockfill materials.展开更多
Revised simulations of ALT-like devices are presented.The results from these simulations closely match those from experiments and demonstrate the capabilities of the devices as applied to ramp compression of metals to...Revised simulations of ALT-like devices are presented.The results from these simulations closely match those from experiments and demonstrate the capabilities of the devices as applied to ramp compression of metals to pressures of 20 Mbar by imploding liners driven by∼10 MG azimuthal magnetic fields(with currents up to 55 MA).These results can be applied to the design of experiments on isentropic compression of materials.展开更多
By using the lattice model combined with finite element methods andstatistical techniques, a numerical approach is developed to establish mechanical models ofthree-dimensional heterogeneous brittle materials. A specia...By using the lattice model combined with finite element methods andstatistical techniques, a numerical approach is developed to establish mechanical models ofthree-dimensional heterogeneous brittle materials. A special numerical code is introduced, in whicha lattice model and statistical approaches are used to simulate the initial heterogeneity ofmaterial properties. The size of displacement-load step is adap-tively determined so that only fewelements would fail in each load step. When the tensile principal strain in an element exceeds theultimate strain of this element, the element is considered broken and its Young's modulus is set tobe very low. Some important behaviors of heterogeneous brittle materials are indicated using thiscode. Load-displacement curves and figures of three-dimensional fracture patterns are alsonumerically obtained, which are similar to those observed in laboratory tests.展开更多
A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced part...A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced particles during centrifugalcasting of FGM,and the simulation of distribution of reinforced particles and thesolidification process during centrifugal casting is performed with the aid of computergraphics.SiC_p/A356 FGM is fabricated by centrifugal casting.The results of computersimulation of distribution of reinforced particles are in good agreement with experimentalobservations.展开更多
Applying statistics and the orthogonal experiment design method, this paper studies the colloid materials for stope stability simulation and gets some material blending ratios to meet demands of original models to obt...Applying statistics and the orthogonal experiment design method, this paper studies the colloid materials for stope stability simulation and gets some material blending ratios to meet demands of original models to obtain satisfactory reliability.展开更多
The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials (PLMs) with three different porosities Ψ=0.98, 0.94 and 0.87, and three pore widths H...The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials (PLMs) with three different porosities Ψ=0.98, 0.94 and 0.87, and three pore widths H=1.02, 1.70 and 2.38 nm at temperature T=300 K were simulated by using configurational-bias Monte Carlo (CBMC) techniques in grand canonical ensemble.A grid model was employed to calculate the interaction between a fluid molecule and two layered boards here. For alkane mixtures,the n-heptane, the longest chain component in alkane mixtures, is preferentially adsorbed at low pressures, with its adsorption increasing and then decreasing as the pressure increases continuously while the n-pentane, the shortest chain component in alkane mixtures, is still adsorbed at high pressures; the adsorption of the longest chain component of alkane mixtures increases as the pore width and the porosity of PLMs increase.展开更多
To research the relationship between the elastic parameters and the molecular structures of nano hybrid polyhedral oligomeric silsesquioxanes （POSS） materials, the mechanical properties at different temperatures for...To research the relationship between the elastic parameters and the molecular structures of nano hybrid polyhedral oligomeric silsesquioxanes （POSS） materials, the mechanical properties at different temperatures for three POSS polymers with different molecular architectures, polymerlized norbornene POSS homopolymer （PNPOSS, pedant architecture）, γ- （2, 3 glycidoxy） propyl diaminoethane POSS polymer （GPDP, catena architecture） and trimethoxysilylcyelopentyl POSS polymer （ TSCP, cage - cage network architecture） were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the moleculax architectures of the POSS polymers have great influence on the reinforced effects. The effect of the cage-cage network architecture is best, while that of the catena architecture takes second place and the pedant architecture has the least influence comparatively. The reinforced effects of the POSS monomers were examined. The influences of the temperatures on these effects were analyzed also. It may provide some basis for the reasonable applications of the excellent mechanical properties of the organic-inorganic nano-hybrid materials. It may also provide references for exploitation and design of the POSS materials.展开更多
Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(sol...Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.展开更多
Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomis...Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials展开更多
The optimized design of simple cross-truss and column lattice structures was carried out by the SolidWorks simulation module.The effective density of the structure was calculated according to the weight reduction requ...The optimized design of simple cross-truss and column lattice structures was carried out by the SolidWorks simulation module.The effective density of the structure was calculated according to the weight reduction requirements proposed by the project.Then,the vari-ation curve between the maximum bearing stress of the unit structure and the structural variables was obtained by simulation.Meanwhile,the mathematical equation between the maximum bearing stress and the structural variables could be obtained through MATLAB fitting.The results indicated that with the decrease in the number of cells,the compressive strength of the prepared column lattice increased(400 to 4 cells,compressive strength 29 MPa to 160 MPa).However,the yield strength increased with the number of cells.The compression strength of the simple cross-truss lattice samples indicated an increase trend with the decrease of the pillar size(an increase of the number of units),reaching 91 MPa(pillar diameter 0.52 mm,number of units 25).While the yield strength increased with the increasing of the number of units.In addition,the additive manufacturing processes of simple cubic lattice and simple cross-pillar lattice were investigated using selective laser melting.The compression performance obtained from the experiment is compared with the simulation results,which are in good agreement.The results of this paper can provide an important reference for optimizing design of lattice materials.展开更多
文摘The capture of atmospheric carbon dioxide by adsorbents is an important strategy to deal with the greenhouse effect.Compared with traditional CO_(2) adsorption materials like activated carbon,silica gel,and zeolite molecular sieves,covalent organic frameworks(COFs)have excellent thermal and chemical stabilities and can be produced in many different forms.Using their different possible construction units,ordered structures for specific applications can be produced,giving them broad prospects in fields such as gas storage.This review analyzes the different types of COFs that have been synthesized and their different methods of CO_(2) capture.It then discusses different ways to increase CO_(2) adsorption by changing the internal structure of COFs and modifying their surfaces.The limitations of COF-derived carbon materials in CO_(2) capture are reviewed and,finally,the key role of machine learning and computational simulation in improving CO_(2) adsorption is mentioned,and the current status and future possible uses of COFs are summarized.
基金supported by National Natural Science Foundation of China(No.U23B20152).
文摘The deposition layer on the discharge channel wall of a Hall thruster after long-term operation occasionally detaches from the wall and interferes with the plasma inside the channel,resulting in current pulse and threatening the power supply.To understand the generation mechanism of the current pulse,the interaction between the peeling material and the channel plasma was studied by the particle-in-cell and Monte Carlo collision(PIC/MCC)method.The plasma evolution and distribution in the Hall thruster channel when peeling material existed were simulated.Simulation results show that the peeling material changes the electron transportation and ionization,and the effects are related to the position of the peeling material.When the peeling material invades the zone where the ionization rate is originally the highest without peeling material,the ionization process is almost terminated.The ionization suppression by the peeling material will cause the propellant gas to refill the channel exit.As the peeling material moves away,gas discharge is induced near the channel exit,resulting in anode current pulse.
文摘The labels of VU1 and VU2 in Fig.1(b)of the paper[Chin.Phys.B 34046801(2025)]were not correctly placed.The correct figure is provided.This modification does not affect the result presented in the paper.
基金financial support from the National Key Research&Development Program of China(Grant No.2023YFA1406500)the National Natural Science Foundation of China(Grant Nos.12104504,52461160327 and 92477205)the Fundamental Research Funds for the Central Universities,and the Research Funds of Renmin University of China[Grant Nos.22XNKJ30(W.J.)and 24XNKJ17(C.W.)]。
文摘Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level,which are more easily realized in the absence of interlayer interactions.However,this absence also destabilizes the monolayer forms of many bulk kagome materials,posing significant challenges to their discovery.In this work,we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a“1+3”design framework.Through high-throughput computational screening of 349 candidate materials,we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties.These materials were classified into three categories based on their lattice geometry,symmetry,band gaps,and magnetic configurations.Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels,with orbital contributions varying between oxygen 2p and transition metal d states.This study demonstrates the feasibility of the“1+3”strategy,offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.
基金The project supported by the Hong Kong Research Grant Council(RGC)(HKUST 6079/00E)the National Natural Science Foundation of China(10532020).
文摘Finite element simulations are carried out to examine the mechanical behavior of the metallic hollow sphere （MHS） material during their large plastic deformation and to estimate the energy absorbing capacity of these materials under uniaxial compression. A simplified model is proposed from experimental observations to describe the connection between the neighboring spheres, which greatly improves the computation efficiency. The effects of the governing physical and geometrical parameters are evaluated; whilst a special attention is paid to the plateau stress, which is directly related to the energy absorbing capacity. Finally, the empirical functions of the relative material density are proposed for the elastic modulus, yield strength and plateau stress for FCC packing arrangement of hollow spheres, showing a good agreement with the experimental results obtained in our previous study.
文摘Fiber-reinforced polymer(FRP)composites are renowned for their high mechanical strength,durability,and lightweight properties,making them integral to civil engineering,aerospace,and automotive manufacturing.Traditionally,the simulation and optimization of FRP materials have relied on finite element(FE)methods,which,while effective,often fall short in capturing the intricate behaviors of these composites under diverse conditions.Concrete examples in this regard involve modeling interfacial cracks,delaminations,or environmental effects that involve nonlinear phenomena.These degradation mechanisms exceed the capacity of classical FE models,as they are not detailed to the required level of detail.This aspect increases the time and computational resources required,leading to a need for optimization regarding fiber reinforcement configurations or multiple scenario load analysis.Thus,FE methods are inefficient compared to AI-based approaches that generalize material behavior based on extensive datasets.The advent of artificial intelligence(AI)has introduced advanced tools capable of enhancing the analysis and design of FRP materials.This review examines the current landscape of AI applications in FRP composite simulations,highlighting existing research gaps.Through a comprehensive bibliometric analysis,the study underscores the limited number of investigations focused on leveraging AI for FRP optimization.Furthermore,it synthesizes findings related to AI-driven simulation techniques,the mechanical properties of FRP composites,and strategies for predicting and improving their durability.This review comprehensively explores the potential of AI to overcome these limitations by synthesizing over 170 scientific works published between 2015 and 2025.Key findings highlight that supervised learning methods—especially neural networks,support vector machines,and gradient boosting models—achieve prediction accuracies above 90%for mechanical properties and defect classification.However,bibliometric analysis reveals that there are limited studies that address AI-driven optimization or standardized datasets for FRP applications.This review identifies eight core classification domains and eight regression domains where AI excels,including defect detection,bond strength prediction,and fiber orientation optimization.
基金supported by the NSF (DMR-1006194 and CMMI1100339)NSFC (10972189 and 11102175)NSC(100-2628-E-002-034-MY3)
文摘Transforming materials with evolving microstructures is one of the most important classes of smart materials that have many potential technological applications, and an unconventional phase field approach based on the characteristic functions of transforming variants has been developed to simulate the formation and evolution of their microstructures. This approach is advantageous in its explicit material symmetry and energy well structure, minimal number of ma- terial coefficients, and easiness in coupling multiple physical processes and order parameters, and has been applied successfully to study the microstructures and macroscopic prop- erties of shape memory alloys, ferroelectrics, ferromagnetic shape memory alloys, and multiferroic magnetoelectric crys- tals and films with increased complexity. In this topical re- view, the formulation of this unconventional phase field approach will be introduced in details, and its applications to various transforming materials will be discussed. Some ex- amples of specific microstructures will also be presented.
基金Funded by National Natural Science Foundation of China(No.50571042)the Natural Science Foundation of Gansu Province of China(Nos.1208RJZA285,1208RJZA121)Lanzhou University of Technology(No.01-0278)
文摘Simulation method was designed to divide Laguerre diagram for right circle group with different weight; out-of-core incremental algorithm for Laguerre diagram was constructed; simulation program development and visualization was done and simulation was realized in user-specified arbitrary area for simulation of metal materials microstructure, which facilitated the practical application and secondary development of Laguerre diagram in the field of material science engineering. Finally, the utilization of a developed software package exemplified the simulation application of microstructure about metal materials and proved its validity.
基金This work was supported by the State Key Lab of Intense Pulsed Radiation Simulation and Effect Basic Research Foundation(No.SKLIPR1504).
文摘To study the effects of the gamma reflection of multi-element materials,gamma ray transport models of single-element materials,such as iron and lead,and multielement materials,such as polyethylene and ordinary concrete,were established in this study.Relationships among the albedo factors of the gamma photons and energies and average energy of the reflected gamma rays by material type,material thickness,incident gamma energy,and incidence angle of gamma rays were obtained by Monte Carlo simulation.The results show that the albedo factors of single-element and multi-element materials increase rapidly with an increase in the material thickness.When the thickness of the material increases to a certain value,the albedo factors do not increase further but rather tend to the saturation value.The saturation values for the albedo factors of the gamma photons,and energies and the reflection thickness are related not only to the type of material but also to the incident gamma energy and incidence angle of the gamma rays.At a given incident gamma energy,which is between 0.2 and 2.5 MeV,the smaller the effective atomic number of the multi-element material is,the higher the saturation values of the albedo factors are.The larger the incidence angle of the gamma ray is,the greater the saturation value of the gamma albedo factor,saturation reflection thickness,and average saturation energy of the reflected gamma photons are.
基金the National Key Research and Development program of China(No.2017YFB 0702300)Fundamental Research Funds for the Central Universities(No.FRF-TP-18-002B2)National Natural Science Foundation of China(No.51671029)。
文摘AlSi10Mg fabricated by selective laser melting(SLM)had a unique network-like silicon-rich structure,and the mechanism for its formation was explained by molecular dynamics(MD)simulations.The effects of the silicon-rich phase and Mg-containing structure on corrosion were studied by first-principles methods.According to the simulations,corrosion resistant materials were designed,samples with laser powers of 150 W,200 W and 250 W were fabricated.The results indicated that a local thermal gradient during laser printing caused Si segregation,and the rapid cooling rate lead to a large number of subgrains,which assisted precipitation.The difference in potential caused galvanic corrosion,and a structure with low work function in the molten pool caused pitting.The corrosion resistance of materials processed with a high laser power increased.
基金supported by the National Key Basic Research Program of China (Grants No. 50879007 and 50979014)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20090041110016)
文摘A discrete element method was used to study the evolution of particle crushing in a rockfill sample subjected to triaxial shear. A simple procedure was developed to generate clusters with arbitrary shapes, which resembled real rockfill particles. A theoretical method was developed to define the failure criterion for an individual particle subjected to an arbitrary set of contact forces. Then, a series of numerical tests of large-scale drained triaxial tests were conducted to simulate the behaviors of the rockfill sample. Finally, we examined the development of micro-characteristics such as particle crushing, contact characteristics, porosity, deformation, movement, and energy dissipation. The simulation results were partially compared with the laboratory experiments, and good agreement was achieved, demonstrating that the particle crushing model proposed can be used to simulate the drained triaxial test ofrockfill materials. Based on a comparison of macro behaviors of the roekfill sample and micro structures of the particles, the microscopic mechanism of the rockfill materials subjected to triaxial shear was determined qualitatively. It is shown that the crushing rate, rather than the number of crushed particles, can be used to reflect the relationship between macro- and micro-mechanical characteristics of rockfill materials. These research results further develop our understanding of the deformation mechanism of rockfill materials.
文摘Revised simulations of ALT-like devices are presented.The results from these simulations closely match those from experiments and demonstrate the capabilities of the devices as applied to ramp compression of metals to pressures of 20 Mbar by imploding liners driven by∼10 MG azimuthal magnetic fields(with currents up to 55 MA).These results can be applied to the design of experiments on isentropic compression of materials.
文摘By using the lattice model combined with finite element methods andstatistical techniques, a numerical approach is developed to establish mechanical models ofthree-dimensional heterogeneous brittle materials. A special numerical code is introduced, in whicha lattice model and statistical approaches are used to simulate the initial heterogeneity ofmaterial properties. The size of displacement-load step is adap-tively determined so that only fewelements would fail in each load step. When the tensile principal strain in an element exceeds theultimate strain of this element, the element is considered broken and its Young's modulus is set tobe very low. Some important behaviors of heterogeneous brittle materials are indicated using thiscode. Load-displacement curves and figures of three-dimensional fracture patterns are alsonumerically obtained, which are similar to those observed in laboratory tests.
文摘A mathematic model is developed with viscosity of molten matrix,centrifugalforce,casting temperature,mold temperature and other parameters taken intoconsideration for preditction of the distribution of reinforced particles during centrifugalcasting of FGM,and the simulation of distribution of reinforced particles and thesolidification process during centrifugal casting is performed with the aid of computergraphics.SiC_p/A356 FGM is fabricated by centrifugal casting.The results of computersimulation of distribution of reinforced particles are in good agreement with experimentalobservations.
文摘Applying statistics and the orthogonal experiment design method, this paper studies the colloid materials for stope stability simulation and gets some material blending ratios to meet demands of original models to obtain satisfactory reliability.
基金Project (No. X502034) supported by Research Institute PetroleumProcessing of China
文摘The adsorption isotherms of mixtures of linear alkanes, involving n-pentane, n-hexane, and n-heptane in pillared layered materials (PLMs) with three different porosities Ψ=0.98, 0.94 and 0.87, and three pore widths H=1.02, 1.70 and 2.38 nm at temperature T=300 K were simulated by using configurational-bias Monte Carlo (CBMC) techniques in grand canonical ensemble.A grid model was employed to calculate the interaction between a fluid molecule and two layered boards here. For alkane mixtures,the n-heptane, the longest chain component in alkane mixtures, is preferentially adsorbed at low pressures, with its adsorption increasing and then decreasing as the pressure increases continuously while the n-pentane, the shortest chain component in alkane mixtures, is still adsorbed at high pressures; the adsorption of the longest chain component of alkane mixtures increases as the pore width and the porosity of PLMs increase.
文摘To research the relationship between the elastic parameters and the molecular structures of nano hybrid polyhedral oligomeric silsesquioxanes （POSS） materials, the mechanical properties at different temperatures for three POSS polymers with different molecular architectures, polymerlized norbornene POSS homopolymer （PNPOSS, pedant architecture）, γ- （2, 3 glycidoxy） propyl diaminoethane POSS polymer （GPDP, catena architecture） and trimethoxysilylcyelopentyl POSS polymer （ TSCP, cage - cage network architecture） were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the moleculax architectures of the POSS polymers have great influence on the reinforced effects. The effect of the cage-cage network architecture is best, while that of the catena architecture takes second place and the pedant architecture has the least influence comparatively. The reinforced effects of the POSS monomers were examined. The influences of the temperatures on these effects were analyzed also. It may provide some basis for the reasonable applications of the excellent mechanical properties of the organic-inorganic nano-hybrid materials. It may also provide references for exploitation and design of the POSS materials.
基金Project supported by the China Postdoctoral Science Foundation(Grant No.2019M663935XB)the Natural Science Foundation of Shaanxi Province,China(Grant No.2019JQ-261)the National Natural Science Foundation of China(Grant Nos.11802225 and 51878548)
文摘Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.
文摘Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials
基金supported by the National Natural Science Foundation of China(Grant No.52101058,51875541).
文摘The optimized design of simple cross-truss and column lattice structures was carried out by the SolidWorks simulation module.The effective density of the structure was calculated according to the weight reduction requirements proposed by the project.Then,the vari-ation curve between the maximum bearing stress of the unit structure and the structural variables was obtained by simulation.Meanwhile,the mathematical equation between the maximum bearing stress and the structural variables could be obtained through MATLAB fitting.The results indicated that with the decrease in the number of cells,the compressive strength of the prepared column lattice increased(400 to 4 cells,compressive strength 29 MPa to 160 MPa).However,the yield strength increased with the number of cells.The compression strength of the simple cross-truss lattice samples indicated an increase trend with the decrease of the pillar size(an increase of the number of units),reaching 91 MPa(pillar diameter 0.52 mm,number of units 25).While the yield strength increased with the increasing of the number of units.In addition,the additive manufacturing processes of simple cubic lattice and simple cross-pillar lattice were investigated using selective laser melting.The compression performance obtained from the experiment is compared with the simulation results,which are in good agreement.The results of this paper can provide an important reference for optimizing design of lattice materials.
