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Microstructure Analysis of TC4/Al 6063/Al 7075 Explosive Welded Composite Plate via multi-scale simulation and Experiment

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稀有金属材料与工程 2025年第1期54卷 27-38页

作者： Zhou Jianan Luo Ning Liang Hanliang Chen Jinhua Liu Zhibing Zhou Xiaohong National Key Laboratory of Intelligent Construction and Healthy Operation and Maintenance of Deep Underground Engineering China University of Mining and TechnologyXuzhou 221116China China Coal Technology Engineering Group Huaibei Blasting Technology Research Institute Limited Company Huaibei 235000China

Because of the challenge of compounding lightweight,high-strength Ti/Al alloys due to their considerable disparity in properties,Al 6063 as intermediate layer was proposed to fabricate TC4/Al 6063/Al 7075 three-layer composite plate by explosive *** microscopic properties of each bonding interface were elucidated through field emission scanning electron microscope and electron backscattered diffraction(EBSD).A methodology combining finite element method-smoothed particle hydrodynamics(FEM-SPH)and molecular dynamics(MD)was proposed for the analysis of the forming and evolution characteristics of explosive welding interfaces at *** results demonstrate that the bonding interface morphologies of TC4/Al 6063 and Al 6063/Al 7075 exhibit a flat and wavy configuration,without discernible defects or *** phenomenon of grain refinement is observed in the vicinity of the two bonding ***,the degree of plastic deformation of TC4 and Al 7075 is more pronounced than that of Al 6063 in the intermediate *** interface morphology characteristics obtained by FEM-SPH simulation exhibit a high degree of similarity to the experimental *** simulations reveal that the diffusion of interfacial elements predominantly occurs during the unloading phase,and the simulated thickness of interfacial diffusion aligns well with experimental *** introduction of intermediate layer in the explosive welding process can effectively produce high-quality titanium/aluminum alloy composite ***,this approach offers a multi-scale simulation strategy for the study of explosive welding bonding interfaces.

关键词： TC4/Al 6063/Al 7075 composite plate explosive welding microstructure analysis multi-scale simulation

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multi-scale simulation of diffusion behavior of deterrent in propellant

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Chinese Journal of Chemical Engineering 2023年第2期54卷 29-35页

作者： Pan Huang Zekai Zhang Yuxin Chen Changwei Liu Yong Zhang Cheng Lian Yajun Ding Honglai Liu State Key Laboratory of Chemical Engineering Shanghai Engineering Research Center of Hierarchical NanomaterialsSchool of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China School of Chemistry and Molecular Engineering East China University of Science and TechnologyShanghai 200237China School of Chemistry and Chemical Engineering Nanjing University of Science and TechnologyNanjing 210094China

Concentration distribution of the deterrent in single-base propellant during the process of firing plays an important role in the ballistic properties of gun propellant in weapons. However, the diffusion coefficient calculated by molecular dynamics(MD) simulation is 6 orders of magnitude larger than the experimental values. Meanwhile, few simple and comprehensive theoretical models can explain the phenomenon and accurately predict the concentration distribution of the propellant. Herein, an onion model combining with MD simulation and finite element method of diffusion in propellants is introduced to bridge the gap between the experiments and simulations, and correctly predict the concentration distribution of deterrent. Furthermore, a new time scale is found to characterize the diffusion process. Finally, the time-and position-depended concentration distributions of dibutyl phthalate in nitrocellulose are measured by Raman spectroscopy to verify the correctness of the onion model. This work not only provides guidance for the design of the deterrent, but could be also extended to the diffusion of small molecules in polymer with different crystallinity.

关键词： multi-scale simulation Diffusion Deterrent Propellant Onion model Molecular dynamics simulation

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multi-scale simulation of columnar-to-equiaxed transition during laser selective melting of rare earth magnesium alloy

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Journal of Materials Science & Technology 2022年第24期119卷 11-24页

作者： W.L.Wang W.Q.Liu X.Yang R.R.Xu Q.Y.Dai School of Metallurgical Engineering Xi’an University of Architecture and TechnologyXi’an 710055China

A model of coupling macro finite volume method(FVM) and cellular automata(CA) is proposed in this paper to explore the columnar-to-equiaxed transition(CET) during selective laser melting(SLM) of rare earth magnesium *** into account the impact of recoil pressure and Marangoni convection on the molten pool temperature field,the grain structure is *** suggested by the simulation results,with the undissolved Zr serving as heterogeneous nucleation sites,the liquid undercooled layer under the combined action of forced cooling,the temperature gradient and the liquid solute concentration gradient leads to *** considering the dissolution of Zr in magnesium matrix,the results demonstrate that the dissolution of element Zr is effective in significantly inhibiting the growth of columnar crystals and ensuring the sufficient constitutional supercooling(CS) required for *** addition,to raise the preheating temperature contributes to enhancing the outcome of nucleation and incresing the grain *** the interdependence model(IM),with the cooling rate gradually increasing in the SLM process of magnesium alloy,the nucleation-free zone(NFZ) reduces by decreasing the solute diffusion layer in the front of the solid/liquid(SL) interface and the temperature *** reduction in temperature gradient can promote undercooling for nucleation and facilitate the development of equiaxed *** simulation results are qualitatively verified as highly consistent through experimentation.

关键词： multi-scale simulation Columnar-to-equiaxed transition Selective laser melting Rare earth magnesium alloy Constitutional supercooling

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multi-scale simulation model of air system based on cross-dimensional data transmission method

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Chinese Journal of Aeronautics 2023年第5期36卷 157-174页

作者： Lei WANG Junkui MAO Song WEI Longfei WANG Jin PAN AECC Aeroengine Control System Institute Wuxi 214063China College of Energy and Power Engineering Nanjing University of Aeronautics and AstronauticsNanjing 210016China

The Secondary Air System(SAS)plays an important role in the safe operation and performance of *** traditional 1D-3D coupling method loses information when used for secondary air systems,which affects the calculation *** this paper,a Cross-dimensional Data Transmission method(CDT)from 3D to 1D is proposed by introducing flow field uniformity into the data ***,a uniformity index was established to quantify the flow field parameter distribution characteristics,and a uniformity index prediction model based on the locally weighted regression method(Lowess)was established to quickly obtain the flow field ***,an information selection criterion in 3D to 1D data transmission was established based on the Spearman rank correlation coefficient between the uniformity index and the accuracy of coupling calculation,and the calculation method was automatically determined according to the established ***,a modified function was obtained by fitting the ratio of the 3D mass-average parameters to the analytical solution,which are then used to modify the selected parameters at the 1D-3D *** a typical disk cavity air system as an example,the results show that the calculation accuracy of the CDT method is greatly improved by a relative 53.88%compared with the traditional 1D-3D coupling ***,the CDT method achieves a speedup of 2 to 3 orders of magnitude compared to the 3D calculation.

关键词： Air system Data transmission Disk cavity multi-scale simulation 1D-3D coupling

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multi-scale simulation of single crystal hollow turbine blade manufactured by liquid metal cooling process

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Progress in Natural Science:Materials International 2018年第1期28卷 78-84页

作者： Xuewei Yan Hang Zhang Ning Tang Changbo Sun Qingyan Xu Baicheng Liu Key Laboratory for Advanced Materials Processing Technology MoE School of Materials Science and Engineering Tsinghua University School of Mechanical Engineering Xi’an Jiao Tong University State Key Laboratory of Manufacturing System Engineering SUVAST Special Alloy Technology Co. LTD 4. Shenyang Aero Engine Precision Casting Co. LTD

Liquid metal cooling(LMC) process as a powerful directional solidification(DS) technique is prospectively used to manufacture single crystal(SC) turbine blades. An understanding of the temperature distribution and microstructure evolution in LMC process is required in order to improve the properties of the blades. For this reason, a multi-scale model coupling with the temperature field, grain growth and solute diffusion was established. The temperature distribution and mushy zone evolution of the hollow blade was simulated and *** to the simulation results, the mushy zone might be convex and ahead of the ceramic beads at a lower withdrawal rate, while it will be concave and laggard at a higher withdrawal rate, and a uniform and horizontal mushy zone will be formed at a medium withdrawal rate. Grain growth of the blade at different withdrawal rates was also investigated. Single crystal structures were all selected out at three different withdrawal ***, mis-orientation of the grains at 8 mm/min reached ～30°, while it was ～5° and ～15° at 10 mm/min and 12 mm/min, respectively. The model for predicting dendritic morphology was verified by corresponding experiment. Large scale for 2D dendritic distribution in the whole sections was investigated by experiment and simulation, and they presented a well agreement with each other.

关键词： Hollow blade Single crystal multi-scale simulation Liquid metal cooling

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Catalytic ozonation in advanced treatment of kitchen wastewater:multi-scale simulation and pilot-scale study

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Frontiers of Environmental Science & Engineering 2023年第12期17卷 47-58页

作者： Zuoyong Zhou Ni Yan Mengxi Yin Tengfei Ren Shuning Chen Kechao Lu Xiaoxin Cao Xia Huang Xiaoyuan Zhang State Key Joint Laboratory of Environment simulation and Pollution Control School of EnvironmentTsinghua UniversityBeijing 100084China

Catalytic ozonation is regarded as a promising technology in the advanced treatment of refractory organic ***-bed reactors are widely used in practical applications due to simple structures,installation and ***,mass transfer of packed-bed reactors is relatively restrained and amplified deviations usually occurred in scale-up ***,a multi-scale packed-bed model of catalytic ozonation was established to guide pilot ***,a laboratory-scale test was conducted to obtain kinetic parameters needed for ***,a multi-scale packed-bed model was developed to research the effects of water distribution structure,catalyst particle size,and hydraulic retention time(HRT)on catalytic *** was found that the performance of packed bed reactor was increased with evenly distributed water inlet,HRT of 60 min,and catalyst diameter of about 3-7 ***,an optimized reactor was manufactured and a pilot-scale test was conducted to treat kitchen wastewater using catalytic ozonation *** the pilot-scale test with an ozone dosage of 50 mg/L and HRT of 60 min,the packed-bed reactor filled with catalysts I was able to reduce chemical oxygen demand(COD)from 117 to 59 mg/*** performance of the catalytic ozonation process in the packed-bed reactor for the advanced treatment of actual kitchen wastewater was investigated via both multi-scale simulation and pilot-scale tests in this study,which provided a practical method for optimizing the reactors of treating refractory organic wastewater.

关键词： Catalytic ozonation multi-scale simulation Pilot-scale study Kitchen wastewater

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The application of multi-scale simulation in advanced electronic packaging

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Fundamental Research 2024年第6期4卷 1442-1454页

作者： Wei Yu Shucan Cheng Zeyuan Li Li Liu Zhaofu Zhang Yanpu Zhao Yuzheng Guo Sheng Liu School of Power and Mechanical Engineering Wuhan UniversityWuhan 430072China School of Electrical Engineering and Automation Wuhan UniversityWuhan 430072China School of Materials Science and Engineering Wuhan University of TechnologyWuhan 430070China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

Electronic packaging is an essential branch of electronic engineering that aims to protect electronic,microelec-tronic,and nanoelectronic systems from environmental *** design of electronic packaging is highly complex and requires the consideration of multi-physics phenomena,such as thermal transport,electromagnetic fields,and mechanical *** review presents a comprehensive overview of the multiphysics coupling of electric,magnetic,thermal,mechanical,and fluid fields,which are crucial for assessing the performance and reliability of electronic *** recent advancements in multi-scale simulation techniques are also system-atically summarized,such as finite element methods at the macroscopic scale,molecular dynamics and density functional theory at the microscopic scale,and particularly machine learning methods for bridging different ***,we illustrate how these methods can be applied to study various aspects of electronic pack-aging,such as material properties,interfacial failure,thermal management,electromigration,and stress *** challenges and the potential applications of multi-scale simulation techniques in electronic packaging are also ***,some future directions for multi-scale simulation techniques in electronic packaging are concluded for further investigation.

关键词： Advanced electronic packaging multiphysics coupling Machine learning methods multi-scale simulation Electronic devices

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Solid-state Effects on Luminescence Properties of TADF Emitters Based on Pyrido[2,3-b]pyrazine-Dihydrophenazasilines Donor-acceptor Structures:Theoretical Study

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发光学报 2025年第2期46卷 354-365页

作者： LI Yuheng LIU Meiqi HOU Baoming PAN Yuyu YANG Bing School of Petrochemical Engineering Shenyang University of TechnologyLiaoyang 111003China State Key Laboratory of Supramolecular Structure and Materials College of ChemistryJilin UniversityChangchun 130012China

Thermally activated delayed fluorescence(TADF)molecules have outstanding potential for applications in organic light-emitting diodes(OLEDs).Due to the lack of systematic studies on the correlation between molecular structure and luminescence properties,TADF molecules are far from meeting the needs of practical applications in terms of variety and *** this paper,three twisted TADF molecules are studied and their photophysical properties are theoretically predicted based on the thermal vibrational correlation function method combined with multiscale *** results show that all the molecules exhibit fast reverse intersystem crossing(RISC)rates(kRISC),predicting their TADF luminescence *** addition,the binding of DHPAzSi as the donor unit with different acceptors can change the dihedral angle between the ground and excited states,and the planarity of the acceptors is positively correlated with the reorganization energy,a property that has a strong influence on the non-radiative ***,a decrease in the energy of the molecular charge transfer state and an increase in the kRISC were observed in the *** study not only provides a reliable explanation for the observed experimental results,but also offers valuable insights that can guide the design of future TADF molecules.

关键词： solid-state effects thermally activated delayed fluorescence(TADF) theoretical study multi-scale simulation

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Knowledge-driven material design platform based on the whole-process simulation and modeling

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International Journal of Modeling, simulation, and Scientific Computing 2022年第2期13卷 1-15页

作者： Gongzhuang Peng Tie Li Xiang Zhai Wenzheng Liu Heming Zhang National Engineering Research Center for Advanced Rolling Technology University of Science and Technology Beijing Beijing 100083 P.R.China Shanghai Electro-Mechanical Engineering Institute Shanghai 201109 P.R.China State Key Laboratory of Intelligent Manufacturing System Technology Beijing Institute of Electronic System Engineering Beijing 100854 P.R.China Beijing Complex Product Advanced Manufacturing Engineering Research Center Beijing simulation Center Beijing 100854P.R.China Science and Technology on Space System simulation Laboratory Beijing simulation Center Beijing 100854P.R.China National CIMS Engineering Research Center Tsinghua University Beijing 100084P.R.China

In order to realize the agility,collaboration and visualization of alloy material devel-opment process,a product development platform based on simulation and modeling technologies is established in this *** this platform,the whole-process simulation module builds multi-level simulation models based on metallurgical mechanisms from the production line level,the thermo-mechanical coupling field level and the microstructure evolution *** design knowledge management module represents the multi-source heterogeneous material design knowledge through ontology model,including customers’requirement knowledge,material component knowledge,process design knowledge and quality inspection knowledge,and utilizes the case-based reasoning approach to reuse the *** data-driven modeling module applies machine learning algorithms to mine the relationships between product mechanical properties,material components,and process parameters from historical samples,and utilizes multi-objective optimiza-tion algorithms to find the optimal combination of process *** of the developed platform in actual steel mills shows that the proposed method helps to improve the efficiency of product design process.

关键词： Product development knowledge-based engineering multi-scale simulation performance prediction model

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A multi-scale Thermal Analysis Method for Data Centers with Application in a Ship Data Center

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Journal of Thermal Science 2021年第6期30卷 1973-1985页

作者： DAI Yanjun ZHAO Jie SHI Jiwei WANG Wei TAO Wenquan Key Laboratory of Thermo-Fluid Science and Engineering of MOE School of Energy and Power EngineeringXi'an Jiaotong UniversityXi’an 710049China Science and Technology on Thermal Energy and Power Laboratory Wuhan 430205China Key Laboratory of Data Center Energy Saving&Low Carbon Techniques of Xi’an Xi’an 710049China

Thermal analysis of data centers is in urgent need to ensure that computer chips remain below the critical temperature while the energy consumption for cooling can be *** is difficult to obtain detailed hotspot locations and temperatures of chips in large data centers containing hundreds of racks or more by direct *** this paper,a multi-scale thermal analysis method is proposed that can predict the temperature distribution of chips and solder balls in data *** multi-scale model is divided into six scales:room,rack,server,Insulated-Gate Bipolar Transistor(IGBT),chip and solder ball.A concept of sub-model is proposed and the six levels are organized into four simulation ***-model 1 contains Room,Rack and Server(RRS);Sub-model 2 contains Server and IGBT(SI);Sub-model 3 contains IGBT and Chip(IC),and Sub-model 4 contains Chip and Solder-ball(CS).These four sub-models are one-way coupled by transmitting their results as boundary conditions between *** full-field simulation method is employed to verify the efficiency and accuracy of multi-scale simulation method for a single-rack data *** two simulation results show that the highest temperature emerges in the same *** Single-rack Full-field Model(SRFFM)costs 2.5 times more computational time than that with Single-rack multi-scale Model(SRMSM).The deviation of the highest temperature of chips and solder balls are 1.57℃and 0.2℃between the two models which indicates that the multi-scale simulation method has good prospect in the data center thermal ***,the multi-scale thermal analysis method is applied to a ship data center with 15 racks.

关键词： thermal analysis computational fluid dynamics multi-scale simulation full-field simulation data center

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