Zirconium alloys are critical materials in nuclear engineering due to their exceptional irradiation resistance and corrosion stability.However,prolonged exposure to extreme operational environments,including a high ra...Zirconium alloys are critical materials in nuclear engineering due to their exceptional irradiation resistance and corrosion stability.However,prolonged exposure to extreme operational environments,including a high radiation,mechanical stress,and corrosive media,induces surface degradation mechanisms including stress corrosion cracking and erosion from impurity particle impacts,necessitating advanced surface treatments to improve hardness and corrosion resistance.We explore the application of laser shock peening(LSP)to enhance the surface properties of the Zr4 alloy.Experimental analyses reveal substantial microstructural modifications upon the LSP.The surface grain refinement achieved a maximum reduction of 52.7%in average grain size(from 22.88 to 10.8μm^(2)),accompanied by an increase of 59%in hardness(204 to 326 HV).Additionally,a compressive residual stress layer(approximately-100 MPa)was generated on the treated surface,which reduces the risk of stress corrosion cracking.To elucidate the mechanistic basis of these improvements,a multiscale computational framework was developed,integrating finite-element models for macroscale stress field evolution and molecular dynamics simulations for nanoscale dislocation dynamics.By incorporating the strain rate as a critical variable,this framework bridges microstructure evolution with macroscopic mechanical enhancements.The simulations not only elucidated the dynamic interplay between shockwave-induced plastic deformation and property improvements but also exhibited a good consistency with experimental residual stress profiles.Notably,we propose the application of strain rate-driven multiscale modeling in LSP research for Zr alloys,providing a predictive method to optimize laser parameters for a tailored surface strengthening.This study not only confirms that LSP is a feasible strategy capable of effectively enhancing the comprehensive surface properties of Zr alloys and extending their service life in nuclear environments,but also provides a reliable simulation methodology in the field of laser surface engineering of alloy materials.展开更多
A multiscale simulation has been performed to determine the effect of the cutting speed on the deformation mechanism and cutting forces in nanometric cutting of single crystal copper. The multiscale simulation model, ...A multiscale simulation has been performed to determine the effect of the cutting speed on the deformation mechanism and cutting forces in nanometric cutting of single crystal copper. The multiscale simulation model, which links the finite element method and the molecular dynamics method, captures the atomistic mechanisms during nanometric cutting from the free surface without the computational cost of full atomistic simulations. Simulation results show the material deformation mechanism of single crystal copper greatly changes when the cutting speed exceeds the material static propagation speed of plastic wave. At such a high cutting speed, the average magnitudes of tangential and normal forces increase rapidly. In addition, the variation of strain energy of work material atoms in different cutting speeds is investigated.展开更多
Multiscale simulations of the tilted flat-ended nanoindentation with different tilted angles （from 5° ～ 30°） on the （-1 1 0） surface of nickel crystal were studied using the QC method. The model of the ...Multiscale simulations of the tilted flat-ended nanoindentation with different tilted angles （from 5° ～ 30°） on the （-1 1 0） surface of nickel crystal were studied using the QC method. The model of the indentation is a flat-end indenter inclined by an angle ε driven into a half- plane vertically. Load-displacement responses, initiM stages of the plasticity deformations and dislocation emissions for nickel film at different inclined angles were obtained and analyzed as well. An energy criterion was successfully proposed to analyze the critical load for the first dislocation emission beneath the edge of the indenter. Simulation results agree well with analytical ones. An elastic model based on the contact theory and the Peierls-Nabarro dislocation model were combined to analyze when and where the dislocation will be emitted beneath the lower surface of an inclined indenter. Results indicate that the key parameter is the ratio of the contact half- width to the position of the slip plane. This parameter shows the range in which a dislocation will probably be emitted. This mechanism explains the simulation results well. This work is of value for understanding the mechanism of dislocation emissions of FCC crystals under tilted flat- ended nanoindentation while providing approaches to predicting when the first dislocation will be emitted and where subsequent dislocations will probably be emitted.展开更多
It is very important to understand the initial plastic behavior of metals at microscale.In order to research the initial plasticity of body centered cubic metals in micro-/nano-scale,the multiscale simulation method a...It is very important to understand the initial plastic behavior of metals at microscale.In order to research the initial plasticity of body centered cubic metals in micro-/nano-scale,the multiscale simulation method and experimental study were used to study the nanoindentation process of Fe single crystal.The results show that the first abruption of load-displacement curve in nanoindentation of Fe single crystal can be attributed to the first transition from elastic to plastic deformation characterized by the dislocation emission.展开更多
Materials science is currently at the forefront of technological development,which enables remarkable advancements in various aspects of our society.For the past few decades,multiscale computational simulations rangin...Materials science is currently at the forefront of technological development,which enables remarkable advancements in various aspects of our society.For the past few decades,multiscale computational simulations ranging from accurate first principles calculation and atomistic molecular dynamics to mesoscopic and macroscopic continuum models have been essential tools for understanding,predicting,and ultimately designing materials with desired properties.展开更多
Benefitting from the interlaced networking structure of carbon nanotubes(CNTs),the composites of CNTs/polydimethylsiloxane(PDMS)have found extensive applications in wearable electronics.While hierarchical multiscale s...Benefitting from the interlaced networking structure of carbon nanotubes(CNTs),the composites of CNTs/polydimethylsiloxane(PDMS)have found extensive applications in wearable electronics.While hierarchical multiscale simulation frameworks exist to optimize the structure parameters,their wide applications were hindered by the high computational cost.In this study,a machine learning model based on the artificial neural networks(ANN)embedded graph attention network,termed as AGAT,was proposed.The datasets collected from the micro-scale and the macro-scale simulations are utilized to train the model.The ANN layer within the model framework is trained to pass the information from micro-scale to macro-scale,while the whole model is aimed to predict the electro-mechanical behavior of the CNTs/PDMS composites.By comparing the AGAT model with the original multiscale simulation results,the data-driven strategy is shown to be promising with high accuracy,demonstrating the potential of the machine-learning-enabled approach for the structure optimization of CNT-based composites.展开更多
To better simulate multi-phase interactions involving failure evolution, the material point method （MPM） has evolved for almost twenty years. Recently, a particle-based multiscale simulation procedure is being devel...To better simulate multi-phase interactions involving failure evolution, the material point method （MPM） has evolved for almost twenty years. Recently, a particle-based multiscale simulation procedure is being developed, within the framework of the MPM, to describe the detonation process of energetic nano-composites from molecular to continuum level so that a multiscale equation of state could be formulated. In this letter, a multiscale MPM is proposed via both hierarchical and concurrent schemes to simulate the impact response between two microrods with different nanostructures. Preliminary results are presented to illustrate that a transition region is not required between different spatial scales with the proposed approach.展开更多
As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin...As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin film. By combining the computational fluid dynamics (CFD) and the kinetic Monte Carlo (KMC) methods with virtual reality (VR) technology, this paper presents a multiscale simulation of fluid dynamics, thermodynamics, and molecular dynamics to study the growth process of GaInP thin film in a vertical MOCVD reactor. The results of visualization truly and intuitively not only display the distributional properties of the gas’ thermal and flow fields in a MOCVD reactor but also display the process of GaInP thin film growth in a MOCVD reactor. The simulation thus provides us with a fundamental guideline for optimizing GaInP MOCVD growth.展开更多
Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effec...Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effective Hamiltonian method in conjuction with the phase-field model, we have successfully reproduced the thermal hysteresis observed in ferroelectric materials during phase transitions. The computational results regarding the electrocaloric effect from these two different computational scales closely align with experimental measurements. Furthermore, we analyze how the first-order ferroelectric phase transition gradually diminishes with an increasing applied electric field, exhibiting characteristics of second-order-like phase transition. By employing the characteristic parameters of thermal hysteresis, we have established a pathway for calculations across different computational scales, thereby providing theoretical support for further investigations into the properties of ferroelectric materials through concurrent multiscale simulations.展开更多
This paper provides a comprehensive review on the research and development in multi-scale numerical modeling and simulation of PEM fuel cells. An overview of recent progress in PEM fuel cell modeling has been provided...This paper provides a comprehensive review on the research and development in multi-scale numerical modeling and simulation of PEM fuel cells. An overview of recent progress in PEM fuel cell modeling has been provided. Fundamental transport phenomena in PEM fuel cells and the corresponding mathematical formulation of macroscale models are analyzed. Various important issues in PEM fuel cell modeling and simulation are examined in detail, including fluid flow and species transport, electron and proton transport, heat transfer and thermal management, liquid water transport and water management, transient response behaviors, and cold-start processes. Key areas for further improvements have also been discussed.展开更多
Grain boundary activity in nanocrystalline Al under an indenter is studied by using a multiscale method. It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbi...Grain boundary activity in nanocrystalline Al under an indenter is studied by using a multiscale method. It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations. The transition processes might result in grain coarsening and refinement events. Dislocation reflection generated by a piece of stable grain boundary is also observed, because of the complex local atomic structure within the nanocrystalline Al. This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.展开更多
Polymer nanocomposites have a great potential to be a dominant coating material in a wide range of applications in the automotive,aerospace,ship-making,construction,and pharmaceutical industries.However,how to realize...Polymer nanocomposites have a great potential to be a dominant coating material in a wide range of applications in the automotive,aerospace,ship-making,construction,and pharmaceutical industries.However,how to realize design sustainability of this type of nanostructured materials and how to ensure the true optimality of the product quality and process performance in coating manufacturing remain as a mountaintop area.The major challenges arise from the intrinsic multiscale nature of the material-process-product system and the need to manipulate the high levels of complexity and uncertainty in design and manufacturing processes.In this work,the challenging objectives of sustainable design and manufacturing are simultaneously accomplished by resorting to multiscale systems theory and engineering sustainability principles.The principal idea is to achieve exceptional system performance through concurrent characterization and optimization of materials,product and associated manufacturing processes covering a wide range of length and time scales.Multiscale modeling and simulation techniques ranging from microscopic molecular modeling to classical continuum modeling are seamlessly coupled.The integration of different methods and theories at individual scales allows the quantitative prediction of macroscopic system performance from the fundamental molecular behavior.Furthermore,mathematically rigorous and methodologically viable approaches are pursued to achieve sustainability-goal-oriented design of material-process-product systems.The introduced methodology can greatly facilitate experimentalists in novel material invention and new knowledge discovery.At the same time,it can provide scientific guidance and reveal various new opportunities and effective strategies for achieving sustainable manufacturing.The methodological attractiveness will be fully demonstrated by a detailed case study on the design of thermoset nanocomposite coatings.展开更多
The microstructure of crystal defects,e.g.,dislocation patterns,are not arbitrary,and it is possible that some of them may be related to the microstructure of crystals itself,i.e.,the lattice structure.We call those d...The microstructure of crystal defects,e.g.,dislocation patterns,are not arbitrary,and it is possible that some of them may be related to the microstructure of crystals itself,i.e.,the lattice structure.We call those dislocation patterns or substructures that are related to the corresponding crystal microstructure as the Geometrically Compatible Dislocation Patterns(GCDP).Based on this notion,we have developed a Multiscale Crystal Defect Dynamics(MCDD)to model crystal plasticity without or with minimum empiricism.In this work,we employ the multiscale dislocation pattern dynamics,i.e.,MCDD,to simulate crystal plasticity in body-centered cubic(BCC)single crystals,mainlyα-phase Tantalum(α-Ta)single crystals.The main novelties of the work are:(1)We have successfully simulated crystal plasticity at micron scale without any empirical parameter inputs;(2)We have successfully employed MCDD to perform direct numerical simulation of inelastic hysteresis of the BCC crystal;(3)We have used MCDD crystal plasticity model to demonstrate the size-effect of crystal plasticity and(4)We have captured cross-slip which may lead to size-effect.展开更多
Herein,a hot cracking initiation criterion based on the characteristics of solidification liquid film and the microstructure was proposed,which integrated both the mechanical and non-mechanical factors during solidifi...Herein,a hot cracking initiation criterion based on the characteristics of solidification liquid film and the microstructure was proposed,which integrated both the mechanical and non-mechanical factors during solidification.The criterion also took the effect of the shrinkage volume of the solid-liquid two-phase in the mushy zone,the flow behavior of the liquid film and the microstructure on the feeding behavior into account.Meanwhile,the effect factors of hot cracking initiation such as alloy composition,microstructure,mold design and process condition were included in this criterion,and it could quantitatively calculate whether hot cracks occurred under a certain state or not during solidification.The criterion was utilized to predict whether hot cracks occurred in Al-4.0 wt%Cu alloy in different initial solidification states or not,which was consistent with the experimental results and verified its reliability.According to the criterion expression,Vfeeding*was related with five effect factors includingη,ΔP*,l*,r*and n,in which r*and n were in positive correlation with Vfeeding*whileη,ΔP*and l*were in negative correlation with that,which provided a good instructive significance for mold design,process optimization and composition and microstructure regulation of alloys and simultaneously further enriched the mechanism and influencing factors of hot cracking initiation.Furthermore,a multiscale simulation method for calculating the characteristic parameters of hot tearing behavior during solidification was also provided in this study.展开更多
Molecular dynamics simulations are conducted to study self-interstitial migration in zirconium. By defining crystal lattice points where more than one atom is present in corresponding Wigner-Seitz cells, as the locati...Molecular dynamics simulations are conducted to study self-interstitial migration in zirconium. By defining crystal lattice points where more than one atom is present in corresponding Wigner-Seitz cells, as the locations of self-interstitial atoms （LSIAs）, three types of events are identified as LSIA migrations：the jump remaining in one 〈1120〉 direction （ILJ）, the jump from one 〈1120〉 to another 〈1120〉 direction in the same basal plane （OLJ）, and the jump from one basal plane to an adjacent basal plane （OPJ）. The occurrence frequencies of the three types are calculated. ILJ is found to be a dominant event in a temperature range from 300 K to 1200 K, but the occurrence frequencies of OLJ and OPJ increase with temperature increasing. The total occurrence frequency of all jump types has a good linear dependence on temperature. Moreover, the migration trajectories of LSIAs in the hcp basal-plane is not what is observed if only conventional one-or two-dimensional migrations exists; rather, they exhibit the feature that we call fraction-dimensional. Using Monte Carlo simulations, the potential kinetic effects of fraction-dimensional migration, which is measured by the average number of lattice sites visited per jump event （denoted by nSPE）, are analysed. The significant differences between the nSPE value of the fraction-dimensional migration and those of conventional one-and two-dimensional migrations suggest that the conventional diffusion coefficient cannot give an accurate description of the underlying kinetics of SIAs in Zr. This conclusion could be generally meaningful for the cases where the low-dimensional migration of defects are observed.展开更多
.In this study,we develop computational models and a methodology for accurate multicomponent flow simulation in underresolved multiscale porous structures[1].It is generally impractical to fully resolve the flow in po....In this study,we develop computational models and a methodology for accurate multicomponent flow simulation in underresolved multiscale porous structures[1].It is generally impractical to fully resolve the flow in porous structures with large length-scale differences due to the tremendously high computational expense.The flow contributions from underresolved scales should be taken into account with proper physics modeling and simulation processes.Using precomputed physical properties such as the absolute permeability,K_(0),the capillary pressure-saturation curve,and the relative permeability,K_(r),in typical resolved porous structures,the local fluid force is determined and applied to simulations in the underresolved regions,which are represented by porous media.In this way,accurate flow simulations in multiscale porous structures become feasible.To evaluate the accuracy and robustness of this method,a set of benchmark test cases are simulated for both single-component and two-component flows in artificially constructed multiscale porous structures.Using comparisons with analytic solutions and results with much finer resolution resolving the porous structures,the simulated results are examined.Indeed,in all cases,the results successfully show high accuracy with proper input of K_(0),capillary pressure,and K_(r).Specifically,imbibition patterns,entry pressure,residual component patterns,and absolute/relative permeability are accurately captured with this approach.展开更多
The rational construction of active targeting liposomes will provide an important structural support for its effective brain targeting.However,there is no clear understanding of the structure-activity relationship of ...The rational construction of active targeting liposomes will provide an important structural support for its effective brain targeting.However,there is no clear understanding of the structure-activity relationship of active targeting liposomes.Combining multiscale computational simulation and experimental verification,we established a computational model of RVGP modified PEGylated liposomes(RVGP-PEG-L)and investigated the role of PEG and molecular interaction mechanism of carrier-ligand-receptor.The result indicated that the complex network conformation formed by PEG with 42 monomers(42 PEG)above the density of 8%was the molecular basis for PEG-L to achieve long-circulation function.The lowest monomer number of PEG linker to ensure the targeting ability of RVGP was 42.However,the pose of RVGP binding to nAChR changed after it was linked with PEG-L due to the restraint of PEG chain,leading to a decrease of binding free energy.Increasing the monomer number of PEG linker or improving the non-polarity of polymers was a potential strategy to enhance the combination of RVGP-PEG-L with nAChR on the targeting cell.展开更多
This paper presents a digital model for the powder metallurgical(PM)production chain of high-performance sintered gears based on an integrated computational materials engineering(ICME)platform.Discrete and finite elem...This paper presents a digital model for the powder metallurgical(PM)production chain of high-performance sintered gears based on an integrated computational materials engineering(ICME)platform.Discrete and finite element methods(DEM and FEM)were combined to describe the macroscopic material response to the thermomechanical loads and process conditions during the entire production process.The microstructural evolution during the sintering process was predicted on the meso-scale using a Monte-Carlo Model.The effective elastic properties were determined by a homogenization method based on modelling a representative volume element(RVE).The results were subsequently used for the FE modelling of the heat treatment process.Through the development of multi-scale models,it was possible obtain characteristics of the microstructural features.The predicted hardness and residual stress distributions allowed the calculation of the tooth root load bearing capacity of the heat-treated sintered gears.展开更多
Over the past half century,a variety of computational fluid dynamics(CFD)methods and the direct simulation Monte Carlo(DSMC)method have been widely and successfully applied to the simulation of gas flows for the conti...Over the past half century,a variety of computational fluid dynamics(CFD)methods and the direct simulation Monte Carlo(DSMC)method have been widely and successfully applied to the simulation of gas flows for the continuum and rarefied regime,respectively.However,they both encounter difficulties when dealing with multiscale gas flows in modern engineering problems,where the whole system is on the macroscopic scale but the nonequilibrium effects play an important role.In this paper,we review two particle-based strategies developed for the simulation of multiscale nonequilibrium gas flows,i.e.,DSMC-CFD hybrid methods and multiscale particle methods.The principles,advantages,disadvantages,and applications for each method are described.The latest progress in the modelling of multiscale gas flows including the unified multiscale particle method proposed by the authors is presented.展开更多
Modern production processes in chemical, pharmaceutical and biological industries are characterized by complex process structures, which consist of different apparatuses and process steps. Modeling the entire process ...Modern production processes in chemical, pharmaceutical and biological industries are characterized by complex process structures, which consist of different apparatuses and process steps. Modeling the entire process requires simulating all units altogether, while taking into account interconnections between them, Nevertheless, in the area of solids processing, there is nowadays an unfilled gap from the side of computer support of process modeling in allowing effective optimization and prediction of the behavior of the whole plant, This paper presents a tool for flowsheet simulation which allows the simulation of the stationary behavior of complex processes dealing with solids and its extension towards dynamic modeling, Also, a new simulation concept is proposed on the basis of the multiscale approach. On the macroscale, fiowsheet simulation is performed with the help of the SolidSim system. Parameters for the macromodels in Solid-Sim are predicted by microscale simulation. The models for the two scales are then coupled by inter-scale communication laws. Application of the proposed modeling concept is shown by an example of fluidized bed granulation.展开更多
基金Supported by National Key Research and Development Program of China(Grant No.2023YFB4603803)National Natural Science Foundation of China(Grant No.12374295).
文摘Zirconium alloys are critical materials in nuclear engineering due to their exceptional irradiation resistance and corrosion stability.However,prolonged exposure to extreme operational environments,including a high radiation,mechanical stress,and corrosive media,induces surface degradation mechanisms including stress corrosion cracking and erosion from impurity particle impacts,necessitating advanced surface treatments to improve hardness and corrosion resistance.We explore the application of laser shock peening(LSP)to enhance the surface properties of the Zr4 alloy.Experimental analyses reveal substantial microstructural modifications upon the LSP.The surface grain refinement achieved a maximum reduction of 52.7%in average grain size(from 22.88 to 10.8μm^(2)),accompanied by an increase of 59%in hardness(204 to 326 HV).Additionally,a compressive residual stress layer(approximately-100 MPa)was generated on the treated surface,which reduces the risk of stress corrosion cracking.To elucidate the mechanistic basis of these improvements,a multiscale computational framework was developed,integrating finite-element models for macroscale stress field evolution and molecular dynamics simulations for nanoscale dislocation dynamics.By incorporating the strain rate as a critical variable,this framework bridges microstructure evolution with macroscopic mechanical enhancements.The simulations not only elucidated the dynamic interplay between shockwave-induced plastic deformation and property improvements but also exhibited a good consistency with experimental residual stress profiles.Notably,we propose the application of strain rate-driven multiscale modeling in LSP research for Zr alloys,providing a predictive method to optimize laser parameters for a tailored surface strengthening.This study not only confirms that LSP is a feasible strategy capable of effectively enhancing the comprehensive surface properties of Zr alloys and extending their service life in nuclear environments,but also provides a reliable simulation methodology in the field of laser surface engineering of alloy materials.
基金supported by National Natural Science Foundation of China(Nos.50675050 and 50705023)Outstanding Youth Science Foundation of Hei-longjiang Province (No.JC200614)
文摘A multiscale simulation has been performed to determine the effect of the cutting speed on the deformation mechanism and cutting forces in nanometric cutting of single crystal copper. The multiscale simulation model, which links the finite element method and the molecular dynamics method, captures the atomistic mechanisms during nanometric cutting from the free surface without the computational cost of full atomistic simulations. Simulation results show the material deformation mechanism of single crystal copper greatly changes when the cutting speed exceeds the material static propagation speed of plastic wave. At such a high cutting speed, the average magnitudes of tangential and normal forces increase rapidly. In addition, the variation of strain energy of work material atoms in different cutting speeds is investigated.
基金supported by the Science and Technology Innovation Talents Special Fund of Harbin(No.2012RFQXG001)the National Natural Science Foundation of China(No.11102053)the China Scholarship Council(CSC)
文摘Multiscale simulations of the tilted flat-ended nanoindentation with different tilted angles （from 5° ～ 30°） on the （-1 1 0） surface of nickel crystal were studied using the QC method. The model of the indentation is a flat-end indenter inclined by an angle ε driven into a half- plane vertically. Load-displacement responses, initiM stages of the plasticity deformations and dislocation emissions for nickel film at different inclined angles were obtained and analyzed as well. An energy criterion was successfully proposed to analyze the critical load for the first dislocation emission beneath the edge of the indenter. Simulation results agree well with analytical ones. An elastic model based on the contact theory and the Peierls-Nabarro dislocation model were combined to analyze when and where the dislocation will be emitted beneath the lower surface of an inclined indenter. Results indicate that the key parameter is the ratio of the contact half- width to the position of the slip plane. This parameter shows the range in which a dislocation will probably be emitted. This mechanism explains the simulation results well. This work is of value for understanding the mechanism of dislocation emissions of FCC crystals under tilted flat- ended nanoindentation while providing approaches to predicting when the first dislocation will be emitted and where subsequent dislocations will probably be emitted.
基金Project(50705020)supported by the National Natural Science Foundation of ChinaProject(2006AA04Z316)supported by the High-tech Research and Development Program of ChinaProject(JC-06-07)supported by the Science Foundation for Distinguished Young Scholars of Heilongjiang Province,China。
文摘It is very important to understand the initial plastic behavior of metals at microscale.In order to research the initial plasticity of body centered cubic metals in micro-/nano-scale,the multiscale simulation method and experimental study were used to study the nanoindentation process of Fe single crystal.The results show that the first abruption of load-displacement curve in nanoindentation of Fe single crystal can be attributed to the first transition from elastic to plastic deformation characterized by the dislocation emission.
文摘Materials science is currently at the forefront of technological development,which enables remarkable advancements in various aspects of our society.For the past few decades,multiscale computational simulations ranging from accurate first principles calculation and atomistic molecular dynamics to mesoscopic and macroscopic continuum models have been essential tools for understanding,predicting,and ultimately designing materials with desired properties.
基金supported by the National Key R&D Program of China(2022ZD0117501)the National Natural Science Foundation of China(62201441)
文摘Benefitting from the interlaced networking structure of carbon nanotubes(CNTs),the composites of CNTs/polydimethylsiloxane(PDMS)have found extensive applications in wearable electronics.While hierarchical multiscale simulation frameworks exist to optimize the structure parameters,their wide applications were hindered by the high computational cost.In this study,a machine learning model based on the artificial neural networks(ANN)embedded graph attention network,termed as AGAT,was proposed.The datasets collected from the micro-scale and the macro-scale simulations are utilized to train the model.The ANN layer within the model framework is trained to pass the information from micro-scale to macro-scale,while the whole model is aimed to predict the electro-mechanical behavior of the CNTs/PDMS composites.By comparing the AGAT model with the original multiscale simulation results,the data-driven strategy is shown to be promising with high accuracy,demonstrating the potential of the machine-learning-enabled approach for the structure optimization of CNT-based composites.
基金supported in part by the U.S.Defense Threat Reduction Agency(HDTRA1-10-1-0022)the National Basic Research Program of China(2010CB832704)+2 种基金the National Natural Science Foundation of China(10721062)the 111 Joint Program by the Chinese Ministry of EducationState Administration of Foreign Experts Affairs(B08014)
文摘To better simulate multi-phase interactions involving failure evolution, the material point method （MPM） has evolved for almost twenty years. Recently, a particle-based multiscale simulation procedure is being developed, within the framework of the MPM, to describe the detonation process of energetic nano-composites from molecular to continuum level so that a multiscale equation of state could be formulated. In this letter, a multiscale MPM is proposed via both hierarchical and concurrent schemes to simulate the impact response between two microrods with different nanostructures. Preliminary results are presented to illustrate that a transition region is not required between different spatial scales with the proposed approach.
基金supported by the National Natural Science Foundation of China (Grant No. 60706014)the National Science Fund for Distinguished Young Scholars (Grant No. 60625302)+2 种基金the National Natural Science Foundation of China (General Program) (Grant No. 2009CB320603)the National High-Tech Research and Development Program of China (Grant No. 2009AA04Z159)the Shanghai Leading Academic Discipline Project (Grant No. B504)
文摘As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin film. By combining the computational fluid dynamics (CFD) and the kinetic Monte Carlo (KMC) methods with virtual reality (VR) technology, this paper presents a multiscale simulation of fluid dynamics, thermodynamics, and molecular dynamics to study the growth process of GaInP thin film in a vertical MOCVD reactor. The results of visualization truly and intuitively not only display the distributional properties of the gas’ thermal and flow fields in a MOCVD reactor but also display the process of GaInP thin film growth in a MOCVD reactor. The simulation thus provides us with a fundamental guideline for optimizing GaInP MOCVD growth.
基金Project supported financially by the National Natural Science Foundation of China (Grant No. 52372100)the National Key Research and Development Program of China (Grant No. 2019YFA0307900)。
文摘Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effective Hamiltonian method in conjuction with the phase-field model, we have successfully reproduced the thermal hysteresis observed in ferroelectric materials during phase transitions. The computational results regarding the electrocaloric effect from these two different computational scales closely align with experimental measurements. Furthermore, we analyze how the first-order ferroelectric phase transition gradually diminishes with an increasing applied electric field, exhibiting characteristics of second-order-like phase transition. By employing the characteristic parameters of thermal hysteresis, we have established a pathway for calculations across different computational scales, thereby providing theoretical support for further investigations into the properties of ferroelectric materials through concurrent multiscale simulations.
基金supported by the National Natural Science Foundation of China (10972197)
文摘This paper provides a comprehensive review on the research and development in multi-scale numerical modeling and simulation of PEM fuel cells. An overview of recent progress in PEM fuel cell modeling has been provided. Fundamental transport phenomena in PEM fuel cells and the corresponding mathematical formulation of macroscale models are analyzed. Various important issues in PEM fuel cell modeling and simulation are examined in detail, including fluid flow and species transport, electron and proton transport, heat transfer and thermal management, liquid water transport and water management, transient response behaviors, and cold-start processes. Key areas for further improvements have also been discussed.
基金Project supported by the State Key Development Program for Basic Research of China (Grant No. 2011CB606403)
文摘Grain boundary activity in nanocrystalline Al under an indenter is studied by using a multiscale method. It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations. The transition processes might result in grain coarsening and refinement events. Dislocation reflection generated by a piece of stable grain boundary is also observed, because of the complex local atomic structure within the nanocrystalline Al. This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.
基金Supported by NSF and the Institute of Manufacturing Research of Wayne State University
文摘Polymer nanocomposites have a great potential to be a dominant coating material in a wide range of applications in the automotive,aerospace,ship-making,construction,and pharmaceutical industries.However,how to realize design sustainability of this type of nanostructured materials and how to ensure the true optimality of the product quality and process performance in coating manufacturing remain as a mountaintop area.The major challenges arise from the intrinsic multiscale nature of the material-process-product system and the need to manipulate the high levels of complexity and uncertainty in design and manufacturing processes.In this work,the challenging objectives of sustainable design and manufacturing are simultaneously accomplished by resorting to multiscale systems theory and engineering sustainability principles.The principal idea is to achieve exceptional system performance through concurrent characterization and optimization of materials,product and associated manufacturing processes covering a wide range of length and time scales.Multiscale modeling and simulation techniques ranging from microscopic molecular modeling to classical continuum modeling are seamlessly coupled.The integration of different methods and theories at individual scales allows the quantitative prediction of macroscopic system performance from the fundamental molecular behavior.Furthermore,mathematically rigorous and methodologically viable approaches are pursued to achieve sustainability-goal-oriented design of material-process-product systems.The introduced methodology can greatly facilitate experimentalists in novel material invention and new knowledge discovery.At the same time,it can provide scientific guidance and reveal various new opportunities and effective strategies for achieving sustainable manufacturing.The methodological attractiveness will be fully demonstrated by a detailed case study on the design of thermoset nanocomposite coatings.
文摘The microstructure of crystal defects,e.g.,dislocation patterns,are not arbitrary,and it is possible that some of them may be related to the microstructure of crystals itself,i.e.,the lattice structure.We call those dislocation patterns or substructures that are related to the corresponding crystal microstructure as the Geometrically Compatible Dislocation Patterns(GCDP).Based on this notion,we have developed a Multiscale Crystal Defect Dynamics(MCDD)to model crystal plasticity without or with minimum empiricism.In this work,we employ the multiscale dislocation pattern dynamics,i.e.,MCDD,to simulate crystal plasticity in body-centered cubic(BCC)single crystals,mainlyα-phase Tantalum(α-Ta)single crystals.The main novelties of the work are:(1)We have successfully simulated crystal plasticity at micron scale without any empirical parameter inputs;(2)We have successfully employed MCDD to perform direct numerical simulation of inelastic hysteresis of the BCC crystal;(3)We have used MCDD crystal plasticity model to demonstrate the size-effect of crystal plasticity and(4)We have captured cross-slip which may lead to size-effect.
基金the National Natural Science Foundation of China(No.51875365).
文摘Herein,a hot cracking initiation criterion based on the characteristics of solidification liquid film and the microstructure was proposed,which integrated both the mechanical and non-mechanical factors during solidification.The criterion also took the effect of the shrinkage volume of the solid-liquid two-phase in the mushy zone,the flow behavior of the liquid film and the microstructure on the feeding behavior into account.Meanwhile,the effect factors of hot cracking initiation such as alloy composition,microstructure,mold design and process condition were included in this criterion,and it could quantitatively calculate whether hot cracks occurred under a certain state or not during solidification.The criterion was utilized to predict whether hot cracks occurred in Al-4.0 wt%Cu alloy in different initial solidification states or not,which was consistent with the experimental results and verified its reliability.According to the criterion expression,Vfeeding*was related with five effect factors includingη,ΔP*,l*,r*and n,in which r*and n were in positive correlation with Vfeeding*whileη,ΔP*and l*were in negative correlation with that,which provided a good instructive significance for mold design,process optimization and composition and microstructure regulation of alloys and simultaneously further enriched the mechanism and influencing factors of hot cracking initiation.Furthermore,a multiscale simulation method for calculating the characteristic parameters of hot tearing behavior during solidification was also provided in this study.
基金Project supported by the National Natural Science Foundation of China(Grant No.91126001)the National Magnetic Confinement Fusion Program of China(Grant No.2013GB109002)
文摘Molecular dynamics simulations are conducted to study self-interstitial migration in zirconium. By defining crystal lattice points where more than one atom is present in corresponding Wigner-Seitz cells, as the locations of self-interstitial atoms （LSIAs）, three types of events are identified as LSIA migrations：the jump remaining in one 〈1120〉 direction （ILJ）, the jump from one 〈1120〉 to another 〈1120〉 direction in the same basal plane （OLJ）, and the jump from one basal plane to an adjacent basal plane （OPJ）. The occurrence frequencies of the three types are calculated. ILJ is found to be a dominant event in a temperature range from 300 K to 1200 K, but the occurrence frequencies of OLJ and OPJ increase with temperature increasing. The total occurrence frequency of all jump types has a good linear dependence on temperature. Moreover, the migration trajectories of LSIAs in the hcp basal-plane is not what is observed if only conventional one-or two-dimensional migrations exists; rather, they exhibit the feature that we call fraction-dimensional. Using Monte Carlo simulations, the potential kinetic effects of fraction-dimensional migration, which is measured by the average number of lattice sites visited per jump event （denoted by nSPE）, are analysed. The significant differences between the nSPE value of the fraction-dimensional migration and those of conventional one-and two-dimensional migrations suggest that the conventional diffusion coefficient cannot give an accurate description of the underlying kinetics of SIAs in Zr. This conclusion could be generally meaningful for the cases where the low-dimensional migration of defects are observed.
文摘.In this study,we develop computational models and a methodology for accurate multicomponent flow simulation in underresolved multiscale porous structures[1].It is generally impractical to fully resolve the flow in porous structures with large length-scale differences due to the tremendously high computational expense.The flow contributions from underresolved scales should be taken into account with proper physics modeling and simulation processes.Using precomputed physical properties such as the absolute permeability,K_(0),the capillary pressure-saturation curve,and the relative permeability,K_(r),in typical resolved porous structures,the local fluid force is determined and applied to simulations in the underresolved regions,which are represented by porous media.In this way,accurate flow simulations in multiscale porous structures become feasible.To evaluate the accuracy and robustness of this method,a set of benchmark test cases are simulated for both single-component and two-component flows in artificially constructed multiscale porous structures.Using comparisons with analytic solutions and results with much finer resolution resolving the porous structures,the simulated results are examined.Indeed,in all cases,the results successfully show high accuracy with proper input of K_(0),capillary pressure,and K_(r).Specifically,imbibition patterns,entry pressure,residual component patterns,and absolute/relative permeability are accurately captured with this approach.
基金National Natural Science Foundation of China(Grant No.81202469)
文摘The rational construction of active targeting liposomes will provide an important structural support for its effective brain targeting.However,there is no clear understanding of the structure-activity relationship of active targeting liposomes.Combining multiscale computational simulation and experimental verification,we established a computational model of RVGP modified PEGylated liposomes(RVGP-PEG-L)and investigated the role of PEG and molecular interaction mechanism of carrier-ligand-receptor.The result indicated that the complex network conformation formed by PEG with 42 monomers(42 PEG)above the density of 8%was the molecular basis for PEG-L to achieve long-circulation function.The lowest monomer number of PEG linker to ensure the targeting ability of RVGP was 42.However,the pose of RVGP binding to nAChR changed after it was linked with PEG-L due to the restraint of PEG chain,leading to a decrease of binding free energy.Increasing the monomer number of PEG linker or improving the non-polarity of polymers was a potential strategy to enhance the combination of RVGP-PEG-L with nAChR on the targeting cell.
基金Supported by the German Research Foundation DFG(Project-ID:390621612)within the Cluster of Excellence Inter-net of Production(IoP).
文摘This paper presents a digital model for the powder metallurgical(PM)production chain of high-performance sintered gears based on an integrated computational materials engineering(ICME)platform.Discrete and finite element methods(DEM and FEM)were combined to describe the macroscopic material response to the thermomechanical loads and process conditions during the entire production process.The microstructural evolution during the sintering process was predicted on the meso-scale using a Monte-Carlo Model.The effective elastic properties were determined by a homogenization method based on modelling a representative volume element(RVE).The results were subsequently used for the FE modelling of the heat treatment process.Through the development of multi-scale models,it was possible obtain characteristics of the microstructural features.The predicted hardness and residual stress distributions allowed the calculation of the tooth root load bearing capacity of the heat-treated sintered gears.
基金National Numerical Windtunnel Project(Grant 2018-ZT3A05)National Natural Science Foundation of China(Grant No.11772034)Engineering and Physical Sciences Research Council(EPSRC,Grant No.EP/N016602/1).
文摘Over the past half century,a variety of computational fluid dynamics(CFD)methods and the direct simulation Monte Carlo(DSMC)method have been widely and successfully applied to the simulation of gas flows for the continuum and rarefied regime,respectively.However,they both encounter difficulties when dealing with multiscale gas flows in modern engineering problems,where the whole system is on the macroscopic scale but the nonequilibrium effects play an important role.In this paper,we review two particle-based strategies developed for the simulation of multiscale nonequilibrium gas flows,i.e.,DSMC-CFD hybrid methods and multiscale particle methods.The principles,advantages,disadvantages,and applications for each method are described.The latest progress in the modelling of multiscale gas flows including the unified multiscale particle method proposed by the authors is presented.
文摘Modern production processes in chemical, pharmaceutical and biological industries are characterized by complex process structures, which consist of different apparatuses and process steps. Modeling the entire process requires simulating all units altogether, while taking into account interconnections between them, Nevertheless, in the area of solids processing, there is nowadays an unfilled gap from the side of computer support of process modeling in allowing effective optimization and prediction of the behavior of the whole plant, This paper presents a tool for flowsheet simulation which allows the simulation of the stationary behavior of complex processes dealing with solids and its extension towards dynamic modeling, Also, a new simulation concept is proposed on the basis of the multiscale approach. On the macroscale, fiowsheet simulation is performed with the help of the SolidSim system. Parameters for the macromodels in Solid-Sim are predicted by microscale simulation. The models for the two scales are then coupled by inter-scale communication laws. Application of the proposed modeling concept is shown by an example of fluidized bed granulation.
