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multiscale simulation and nanoindentation experimental study of initial plasticity of Fe single crystal

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Transactions of Nonferrous Metals Society of China 2009年第S2期19卷 458-462页

作者：袁林单德彬郭斌 School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China Key Laboratory of Micro-Systems and Micro-Structures Manufacturing Ministry of EducationHarbin Institute of TechnologyHarbin 150001China

It is very important to understand the initial plastic behavior of metals at *** 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 *** 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.

关键词： initial plasticity nanoindentation multiscale simulation dislocation

The multiscale simulation of metal organic chemical vapor deposition growth dynamics of GaInP thin film

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Science China(Physics,Mechanics & Astronomy) 2010年第8期53卷 1481-1490页

作者： HU GuiHua YU Tao Key Laboratory of Advanced Control and Optimization for Chemical Processes Ministry of EducationEast China University of Science and TechnologyShanghai 200237China CIMS&Robot Center of Shanghai University Shanghai 200072China

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.

关键词： metal organic chemical vapor deposition computational fluid dynamics kinetic Monte Carlo virtual reality multiscale simulation GaInP thin film growth

A machine-learning-enabled approach for bridging multiscale simulations of CNTs/PDMS composites

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National Science Open 2024年第2期3卷 21-35页

作者： Lingjie Yu Chao Zhi Zhiyuan Sun Hao Guo Jianglong Chen Hanrui Dong Mengqiu Zhu Xiaonan Wang Department of Chemical Engineering Tsinghua UniversityBeijing 100084China School of Textile Science and Engineering Xi’an Polytechnic UniversityXi’an 710048China State Key Laboratory of Intelligent Textile Material and Products Xi’an Polytechnic UniversityXi’an 710048China Materials Genome Institute of Shanghai University Shanghai UniversityShanghai 201900China

Benefitting from the interlaced networking structure of carbon nanotubes(CNTs),the composites of CNTs/polydimethylsiloxane(PDMS)have found extensive applications in wearable *** hierarchical multiscale simulation frameworks exist to optimize the structure parameters,their wide applications were hindered by the high computational *** this study,a machine learning model based on the artificial neural networks(ANN)embedded graph attention network,termed as AGAT,was *** datasets collected from the micro-scale and the macro-scale simulations are utilized to train 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 *** 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.

关键词： multiscale simulation machine learning material property prediction CNTs/PDMS composites

A simulation Approach Including Underresolved Scales for Two-Component Fluid Flows in multiscale Porous Structures

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Communications in Computational Physics 2023年第1期33卷 189-213页

作者： Hiroshi Otomo Rafael Salazar-Tio Jingjing Yang Hongli Fan Andrew Fager Bernd Crouse Raoyang Zhang Hudong Chen Dassault Systemes 185 Wyman StreetWalthamMA 02451USA

.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 *** flow contributions from underresolved scales should be taken into account with proper physics modeling and simulation *** 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 *** this way,accurate flow simulations in multiscale porous structures become *** 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 *** comparisons with analytic solutions and results with much finer resolution resolving the porous structures,the simulated results are ***,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.

关键词： multiscale simulation porous media multicomponent flow lattice Boltzmann method

A multiscale material point method for impact simulation

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Theoretical & Applied Mechanics Letters 2012年第5期2卷 10-13页

作者： Zhen Chen Yilong Han Shan Jiang Yong Gan Thomas D. Sewell Department of Civil and Environmental Engineering University of Missouri Columbia 65211 USA Department of Engineering Mechanics Dalian University of Technology Dalian 116023 China Department of Engineering Mechanics Zhejiang University Hangzhou 310027 China Department of Chemistry University of Missouri Columbia MO 65211 USA

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.

关键词： material point method multiscale simulation impact response

A Novel multiscale Approach on Defective Surface simulation

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A Novel Multiscale Approach on Defective Surface Simulation

A Hot Cracking Initiation Criterion Based on Solidification Liquid Film Characteristic and Microstructure

2012年理论与高性能计算化学国际会议

作者： Zilu Wang Jinlan Wang Southeast University

Adsorption of carbon atom on defective Ni（111） surface is studied by a novel multiscale method taking atomic stress as a key to link different length scales in ab initio and empirical simulations. Binding energy distribution is plotted on various surfaces with dislocations or grain boundaries, showing almost 1 eV promotion by the presence of elastic stress field. The results combined with carbon diffusion process give an explanation to the drawback of polycrystalline substrate as catalyst in graphene CVD synthesis.

关键词： multiscale simulation atomic stress dislocation

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Acta Metallurgica Sinica(English Letters) 2023年第11期36卷 1776-1790页

作者： Ming Su Wentao Zheng Chunyu Yue Bowen Zheng Xiaojiao Zuo Mengyuan He Xiaoguang Yuan School of Materials Science and Engineering Shenyang University of TechnologyShenyang110870China School of Materials Science and Engineering Northeastern UniversityShenyang110870China

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 *** 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 ***,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 *** 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 *** 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 ***,a multiscale simulation method for calculating the characteristic parameters of hot tearing behavior during solidification was also provided in this study.

关键词： Hot cracking criterion Liquid film characteristic Microstructure Aluminum alloy multiscale simulation

multiscale simulationS OF HEAT TRANSFER AND FLUID FLOW PROBLEMS

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MULTISCALE SIMULATIONS OF HEAT TRANSFER AND FLUID FLOW PROBL...

Investigation of grain boundary activity in nanocrystalline Al under an indenter by using a multiscale method

第二届热问题计算方法国际会议

作者： Y.L.He W.Q.Tao MOE Key Laboratory of Thermo-Fluid Science and Engineering Xi’an Jiaotong University Xi’an 710049 PR China

＜正＞The multiscale problems in the thermal and fluid science are classified into two categories: multiscale process and multiscale *** are provided for multiscale process and multiscale *** focus of this presentation is at the multiscale *** numerical approaches for multiscale processes have been *** numerical examples of multiscale process are presented.

关键词： multiscale simulation Reconstruction Operator Interface Coupling

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Chinese Physics B 2012年第8期21卷 139-145页

作者：邵宇飞杨鑫赵星王绍青 Institute of Applied Physics and Technology Department of General StudiesLiaoning Technical University Department of Mathematics and Physics Liaoning University of Technology Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of Sciences

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.

关键词： multiscale simulation nanocrystalline materials grain boundaries dislocations