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Enabling Intrinsic Antiferroelectricity in Two-dimensional NbOCl_(2):Molecular Dynamics Simulations based on Deep Learning Interatomic Potential
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作者 Jiawei Mao Yinglu Jia +2 位作者 Gaoyang Gou Shi Liu Xiao Cheng Zeng 《Chinese Physics Letters》 2026年第1期156-178,共23页
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien... Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption. 展开更多
关键词 d monolayers local dipoles nonequivalent sublattices intrinsic antiferroelectricity two dimensional nbocl d antiferroelectricity experimentally accessible shear strainalong molecular dynamics simulations
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SIMULATION AND APPLICATION OF THREE_DIMENSIONAL MIGRATION_ACCUMULATION OF OIL RESOURCES 被引量:3
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作者 袁益让 赵卫东 +1 位作者 程爱杰 韩玉笈 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1999年第9期999-1009,共11页
Numerical simulation of oil migration and accumulation is to describe the history of oil migration and accumulation in basin evolution. It is of great value in the exploration of oil resources and their rational evalu... Numerical simulation of oil migration and accumulation is to describe the history of oil migration and accumulation in basin evolution. It is of great value in the exploration of oil resources and their rational evaluation. In this paper, from such actual conditions as the effects of mechanics of fluids in porous media and 3-dimensional geology characteristics, a kind of modified method of second order splitting-up implicit interactive scheme is pur forward. For the famous hydraulic experiment of secondary migration-accumulation, the numerical simulation test has been done, and both the computational and experimental results are basically identical. For the actual problem of Dongying hollow of Shengli Petroleum Oil Field, the numerical simulation test and the actual conditions are basically coincident. Thus the well-known problem has been solved. 展开更多
关键词 mechanics of immiscible flow 3-dimensional migration-accumulation of oil resources splitting-up numerical simulation Dongying hollow
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Three-dimensional discrete element numerical simulation of Paleogene salt structures in the western Kuqa foreland thrust belt 被引量:5
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作者 LI Jianghai ZHANG Yu +1 位作者 WANG Honghao WANG Dianju 《Petroleum Exploration and Development》 2020年第1期68-79,共12页
Taking the Paleogene salt strata in the west of Kuqa foreland thrust belt as study object, the deformation features of salt structure in the compression direction and perpendicular to the compression direction were ex... Taking the Paleogene salt strata in the west of Kuqa foreland thrust belt as study object, the deformation features of salt structure in the compression direction and perpendicular to the compression direction were examined to find out the control factors and formation mechanisms of the salt structures. By using the three-dimensional discrete element numerical simulation method, the formation mechanisms of typical salt structures of western Kuqa foreland thrust belt in Keshen and Dabei work areas were comprehensively analyzed. The simulation results show that the salt deformation in Keshen and Dabei work areas is of forward spread type, with deformation concentrated in the piedmont zone;the salt deformation is affected by the early uplift near the compression end, pre-existing basement faults, synsedimentary process and the initial salt depocenter;in the direction perpendicular to the compression direction, salt rocks near the compression end have strong lateral mobility with the velocity component moving towards the middle part, and the closer to the middle, the larger the velocity will be, so that salt rocks will aggregate towards the middle and deform intensely, forming complex folds and separation of salt structures from salt source, and local outcrop with thrust faults. Compared with 2 D simulation, 3 D simulation can analyze salt structures in the principal stress direction and direction perpendicular to the principal stress, give us a full view of the formation mechanisms of salt structures, and guide the exploration of oil and gas reservoirs related to salt structures. 展开更多
关键词 TARIM Basin KUQA Depression FORELAND THRUST belt salt structure three-dimensional discrete-element numerical simulation formation mechanism
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Numerical Filling Simulation of Injection Molding Using Three-Dimensional Model 被引量:2
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作者 Geng Tie Li Dequn Zhou Huamin State Key Lab.of Mould & Die Technology, HuaZhong University of Science and Technology, Wuhan 430074,China 《Computer Aided Drafting,Design and Manufacturing》 2003年第1期6-14,共9页
Most injection molded parts are three-dimensional, with complex geometrical configurations and thick/thin wall sections. A 3D simulation model will predict more accurately the filling process than a 2.5D model. This p... Most injection molded parts are three-dimensional, with complex geometrical configurations and thick/thin wall sections. A 3D simulation model will predict more accurately the filling process than a 2.5D model. This paper gives a mathematical model and numeric method based on 3D model, in which an equal-order velocity-pressure interpolation method is employed successfully. The relation between velocity and pressure is obtained from the discretized momentum equations in order to derive the pressure equation. A 3D control volume scheme is employed to track the flow front. Th e validity of the model has been tested through the analysis of the flow in cavity. 展开更多
关键词 three dimension equal-order interpolation simulation injection molding
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Simulation-Based Construction of Three-Dimensional Process Model for Punching Cartridge Cases 被引量:1
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作者 Zhifang Wei Yechang Hu +1 位作者 Wu Lyu Jianzhong Gao 《Journal of Beijing Institute of Technology》 EI CAS 2018年第2期276-284,共9页
A method of constructing three-dimensional process model for the punching cartridge cases is presented based on DEFORM simulation analysis. Using DEFORM software,the finite element simulation models for the punching a... A method of constructing three-dimensional process model for the punching cartridge cases is presented based on DEFORM simulation analysis. Using DEFORM software,the finite element simulation models for the punching and forming process of cartridge cases are established,and the corresponding simulation result model of each intermediate procedure is obtained by continuously performing the forming process simulation. The simulation model cannot annotate size and process information due to poor interface between DEFORM software and CAD software. Thus,a 3D annotation module is developed with secondary development technology of UG NX software. Consequently,the final process model with dimension and process information is obtained. Then,with the current 3D process management system,the 3D punching and forming process design of cartridge cases can be completed further. An example is also provided to illustrate that the relative error between the simulation process model and the physical model is less than 2%,which proves the validity and reliability of the proposed method in this study. 展开更多
关键词 punching three-dimensional process model finite element simulation three-dimensional annotation
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RADIAL EXTRUSION PROCESS BY THREE-DIMENSIONAL RIGID-PLASTIC FEM SIMULATION
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作者 Chen Jun, Peng Yinghong, Zuo Xu, Ruan Xueyu National Die & Mold CAD Engineering Research Center, Shanghai Jiao Tong University, Shanghai 200030 《中国有色金属学会会刊:英文版》 CSCD 1997年第4期48-52,共5页
RADIALEXTRUSIONPROCESSBYTHREEDIMENSIONALRIGIDPLASTICFEMSIMULATION①ChenJun,PengYinghong,ZuoXu,RuanXueyuNation... RADIALEXTRUSIONPROCESSBYTHREEDIMENSIONALRIGIDPLASTICFEMSIMULATION①ChenJun,PengYinghong,ZuoXu,RuanXueyuNationalDie&MoldCADEn... 展开更多
关键词 RADIAL EXTRUSION three dimensional RIGID plastic FEM numerical simulation
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NUMERICAL SIMULATION OF THREE DIMENSIONAL TURBULENT FLOW IN SUDDENLY EXPANDED RECTANGULAR DUCT
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作者 郭加宏 徐弘一 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1996年第4期366-372,共7页
In this paper,to simulate the three dimensional turbulent flow in suddenly expanded rectangular duct numerically,the SIMPLEC algorithm is employed to solve the incompressible Navier-Stckes equation with k-εturbulenc... In this paper,to simulate the three dimensional turbulent flow in suddenly expanded rectangular duct numerically,the SIMPLEC algorithm is employed to solve the incompressible Navier-Stckes equation with k-εturbulence model.The numerical resulis show well the three dimensional turbulent flow field in the rectangular duct behind the sudden expansion cross-section. and agree.fairly well with the experimental result of the length of the main circumfluence.The numerical method of this paper can be applied to numerical analysis of this kind of turbulent flow. 展开更多
关键词 turbulent flow three dimensional numerical simulation suddenly expanded rectangular duct
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A novel box-counting method for quantitative fractal analysis of threedimensional pore characteristics in sandstone
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作者 Huiqing Liu Heping Xie +2 位作者 Fei Wu Cunbao Li Renbo Gao 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2024年第4期479-489,共11页
Fractal theory offers a powerful tool for the precise description and quantification of the complex pore structures in reservoir rocks,crucial for understanding the storage and migration characteristics of media withi... Fractal theory offers a powerful tool for the precise description and quantification of the complex pore structures in reservoir rocks,crucial for understanding the storage and migration characteristics of media within these rocks.Faced with the challenge of calculating the three-dimensional fractal dimensions of rock porosity,this study proposes an innovative computational process that directly calculates the three-dimensional fractal dimensions from a geometric perspective.By employing a composite denoising approach that integrates Fourier transform(FT)and wavelet transform(WT),coupled with multimodal pore extraction techniques such as threshold segmentation,top-hat transformation,and membrane enhancement,we successfully crafted accurate digital rock models.The improved box-counting method was then applied to analyze the voxel data of these digital rocks,accurately calculating the fractal dimensions of the rock pore distribution.Further numerical simulations of permeability experiments were conducted to explore the physical correlations between the rock pore fractal dimensions,porosity,and absolute permeability.The results reveal that rocks with higher fractal dimensions exhibit more complex pore connectivity pathways and a wider,more uneven pore distribution,suggesting that the ideal rock samples should possess lower fractal dimensions and higher effective porosity rates to achieve optimal fluid transmission properties.The methodology and conclusions of this study provide new tools and insights for the quantitative analysis of complex pores in rocks and contribute to the exploration of the fractal transport properties of media within rocks. 展开更多
关键词 3D fractal analysis Fractal dimension Rock pore structure Box-counting method Permeability simulation Computational geosciences
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Three Dimensional Simulation of Upset Forging by Using Variational Upper Bound Method
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作者 Jiang QIN(School of Mechanical Engineering, University of Bath, Claverton Down, Bath BA27AY, UK) 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 1994年第1期15-22,共8页
The variation principle is discussed and Rayleigh-Ritz method is proposed for construction of veloci ty field. A kinematically admissible velocity field based on polynomials was appIied to the determina tion of forgin... The variation principle is discussed and Rayleigh-Ritz method is proposed for construction of veloci ty field. A kinematically admissible velocity field based on polynomials was appIied to the determina tion of forging load and deformed buIge profile during upset forging of blocks. Simulation of upsetforging of rectangular blocks under various friction condjtions was performed. Comparison of the computed results with experiments and FEM shows good agreement. It is shown that this techniquecan be used for 3D simulation of metal forming process. 展开更多
关键词 simulation three dimensional simulation of Upset Forging by Using Variational Upper Bound Method ASME
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A COMPUTER CODE FASTOR-3D FOR TRANSIENT THREE-DIMENSIONAL SIMULATION ON FLOW AND HEAT TRANS-FER WITH POROSITY APPROXIMATION
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作者 卢万成 邓保庆 席时桐 《Journal of Shanghai Jiaotong university(Science)》 EI 1997年第2期43-46,52,共5页
Upon the conservation of mass, momentum and energy, volume fraction and surface penetrative rate were employed to modify the conservative equations to simulate the effect of blockages on fluid flows and heat transfer.... Upon the conservation of mass, momentum and energy, volume fraction and surface penetrative rate were employed to modify the conservative equations to simulate the effect of blockages on fluid flows and heat transfer. These equations were solved numerically with the finite differential method and the primitive variable approach. This method uses staggered grid and pressure correction schemes. A computer code FASTOR3D integrated the aforementioned algorithm. The preliminary results have been compared with conventional benchmark solutions. With auxiliary software DV, the numerical results were visualized in colorful images to demonstrate the variation of flow patterns and temperature profiles during the transient process. The results of the simulation code for the fluid flows and heat transfer in the sodium pool of a fast breeder reactor are acceptable. 展开更多
关键词 three-dimensional simulation FLOW and HEAT transfer POROSITY APPROXIMATION FASTOR3D
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Three-Dimensional Simulation of Plasma Jet and Particle Groups in Plasma Spraying
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作者 范群波 王鲁 王富耻 《Journal of Beijing Institute of Technology》 EI CAS 2008年第1期115-121,共7页
The temperature field, velocity field, as well as species distribution in three-dimensional space are successfully calculated by establishing three-dimensional geometry model and solving plasma jet-substrate interacti... The temperature field, velocity field, as well as species distribution in three-dimensional space are successfully calculated by establishing three-dimensional geometry model and solving plasma jet-substrate interaction equations, optimized particle trajecory models, as well as particle-particle heat transfer equations in space. Under typical working conditions, the flying trajectories and distribution of ZrO2 ceramic particles and Ni metal particles are also simulated. Results show that, the plasma jet becomes wider near the substrate, and the stochastic trajectory model is preferable to simulate the turbulent diffusion effect of particles. In addition, Ni metal particles penetrate relatively more deeply than ZrO2 ceramic particles due to larger density. 展开更多
关键词 three-dimensional simulation plasma jet PARTICLES
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IF signals simulation of three-dimensional radar
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作者 Zhang Wei Wang Xuegang Zhu Zhaoda 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2008年第3期486-492,共7页
Based on the analysis of the principles of frequency-phase scanning 3-D (three-dimensional) radar and the scattering mechanism of 3-D radar, the target and clutter IF (intermediate frequency) signals model of freq... Based on the analysis of the principles of frequency-phase scanning 3-D (three-dimensional) radar and the scattering mechanism of 3-D radar, the target and clutter IF (intermediate frequency) signals model of frequencyphase scanning 3-D radar is presented. The IF signals model of different channels of 3-D radar is presented in one simple formula in which complex waveform effects are considered. The simulation results obtained during tests are also provided in the end. 展开更多
关键词 simulation three-dimensional radar IF signal frequency-phase scanning.
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Numerical Simulation of the Three-Dimensional Wave-Induced Currents on Unstructured Grid
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作者 WANG Ping ZHANG Ning-chuan +1 位作者 YUAN Shuai CHEN Wei-bin 《China Ocean Engineering》 SCIE EI CSCD 2017年第5期539-548,共10页
By coupling the three-dimensional hydrodynamic model with the wave model, numerical simulations of the three- dimensional wave-induced current are carried out in this study. The wave model is based on the numerical so... By coupling the three-dimensional hydrodynamic model with the wave model, numerical simulations of the three- dimensional wave-induced current are carried out in this study. The wave model is based on the numerical solution of the modified wave action equation and eikonal equation, which can describe the wave refraction and diffraction. The hydrodynamic model is driven by the wave-induced radiation stresses and affected by the wave turbulence. The numerical implementation of the module has used the finite-volume schemes on unstructured grid, which provides great flexibility for modeling the waves and currents in the complex actual nearshore, and ensures the conservation of energy propagation. The applicability of the proposed model is evaluated in calculating the cases of wave set-up, longshore currents, undertow on a sloping beach, rip currents and meandering longshore currents on a tri-cuspate beach. The results indicate that it is necessary to introduce the depth-dependent radiation stresses into the numerical simulation of wave-induced currents, and comparisons show that the present model makes better prediction on the wave procedure as well as both horizontal and vertical structures in the wave-induced current field. 展开更多
关键词 three-dimensional wave-induced current UNDERTOW unstructured grid radiation stress numerical simulation
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Application of Three-Dimensional Simulation Model of Bioactive Ceramic Degrading Process in vivo
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作者 CHEN Zuo bing 1, ZHOU Ai fang, YU Xin ming, YAN Yu hua, LI Shi pu1 Wuhan University of Technology, Wuhan 430070, China 《Chinese Journal of Biomedical Engineering(English Edition)》 2003年第1期17-21,共5页
This paper describes the method of constructing three dimensional model of bioactive ceramic to simulate the degrading process in vivo. Based on the construction of three dimensional simulation model and realizing it ... This paper describes the method of constructing three dimensional model of bioactive ceramic to simulate the degrading process in vivo. Based on the construction of three dimensional simulation model and realizing it by computer programming, it proves that the three dimensional stimulant model can correctly represent the real degrading process, and thus verifies its feasibility. 展开更多
关键词 three dimensional simulation model DEGRADATION MCS
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A three-dimensional Eulerian method for the numerical simulation of high-velocity impact problems
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作者 吴士玉 刘凯欣 陈千一 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第3期338-347,共10页
In the present paper, a three-dimensional (3D) Eulerian technique for the 3D numerical simulation of high-velocity impact problems is proposed. In the Eulerian framework, a complete 3D conservation element and solut... In the present paper, a three-dimensional (3D) Eulerian technique for the 3D numerical simulation of high-velocity impact problems is proposed. In the Eulerian framework, a complete 3D conservation element and solution element scheme for conservative hyperbolic governing equations with source terms is given. A modified ghost fluid method is proposed for the treatment of the boundary conditions. Numerical simulations of the Taylor bar problem and the ricochet phenomenon of a sphere impacting a plate target at an angle of 60~ are carried out. The numerical results are in good agreement with the corresponding experimental observations. It is proved that our computational technique is feasible for analyzing 3D high-velocity impact problems. 展开更多
关键词 three-dimensional numerical simulation conservation element and solution element (CE/SE)method ghost fluid method high-velocity impact
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Three-dimensional image simulation of primary diaphragmatic hemangioma: A case report
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作者 Pei-Yi Chu Kuan-Hsun Lin +2 位作者 Hao-Lun Kao Yi-Jen Peng Tsai-Wang Huang 《World Journal of Clinical Cases》 SCIE 2019年第24期4307-4313,共7页
BACKGROUND Fewer than 200 cases of diaphragmatic tumors have been reported in the past century. Diaphragmatic hemangiomas are extremely rare. Only nine cases have been reported in English literature to date. We report... BACKGROUND Fewer than 200 cases of diaphragmatic tumors have been reported in the past century. Diaphragmatic hemangiomas are extremely rare. Only nine cases have been reported in English literature to date. We report a case of cavernous hemangioma arising from the diaphragm. Pre-operative three-dimensional(3D)simulation and minimal invasive thoracoscopic excision were performed successfully, and we describe the radiologic findings and the surgical procedure in the following article.CASE SUMMARY A 40-year-old man was referred for further examination of a mass over the right basal lung without specific symptoms. Contrast-enhanced computed tomography revealed a poorly-enhanced lesion in the right basal lung, abutting to the diaphragm, measuring 3.1 cm × 1.5 cm in size. The mediastinum showed a clear appearance without evidence of abnormal mass or lymphadenopathy. A preoperative 3D image was reconstructed, which revealed a diaphragmatic lesion. Video-assisted thoracic surgery was performed, and a red papillary tumor was found, originating from the right diaphragm. The tumor was resected, and the pathological diagnosis was cavernous hemangioma.CONCLUSION In this rare case of diaphragmatic hemangioma, 3D image simulation was helpful for the preoperative evaluation and surgical decision making. 展开更多
关键词 Diaphragmatic tumor HEMANGIOMA Case report three-dimensional image simulation Video-assisted thoracic surgery THORACOSCOPY
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Three-dimensional Monte Carlo simulation of bulk fin field effect transistor
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作者 王骏成 杜刚 +2 位作者 魏康亮 张兴 刘晓彦 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第11期421-426,共6页
In this paper, we investigate the performance of the bulk fin field effect transistor (FinFET) through a three- dimensional (3D) full band Monte Carlo simulator with quantum correction. Several scattering mechanis... In this paper, we investigate the performance of the bulk fin field effect transistor (FinFET) through a three- dimensional (3D) full band Monte Carlo simulator with quantum correction. Several scattering mechanisms, such as the acoustic and optical phonon scattering, the ionized impurity scattering, the impact ionization scattering and the surface roughness scattering are considered in our simulator. The effects of the substrate bias and the surface roughness scattering near the Si/SiO2 interface on the performance of bulk FinFET are mainly discussed in our work. Our results show that the on-current of bulk FinFET is sensitive to the surface roughness and that we can reduce the substrate leakage current by modulating the substrate bias voltage. 展开更多
关键词 bulk fin field effect transistor (FinFET) three-dimensional (3D) Monte Carlo simulation surface roughness scattering substrate bias effect
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Three-Dimensional Cerebral Aneurysm Models for Surgical Simulation and Education—Development of Aneurysm Models with Perforating Arteries and for Application of Fenestrated Clips
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作者 Tatsuya Ishikawa Akio Morita +1 位作者 Takanori Fukushima Hidenori Ono 《Open Journal of Modern Neurosurgery》 2014年第2期59-63,共5页
We modified a three-dimensional cerebral aneurysm model for surgical simulation and educational demonstration. Novel models are made showing perforating arteries arising around the aneurysm. Information about perforat... We modified a three-dimensional cerebral aneurysm model for surgical simulation and educational demonstration. Novel models are made showing perforating arteries arising around the aneurysm. Information about perforating arteries is difficult to obtain from individual radiological data sets. Perforators are therefore reproduced based on previous anatomical knowledge instead of personal data. Due to their fragility, perforating arteries are attached to the model using hard materials. At the same time, hollow models are useful for practicing clip application. We made a model for practicing the application of fenestrated clips for paraclinoid internal carotid aneurysms. Situating aneurysm models in the fissure of a brain model simulates the real surgical field and is helpful for educational demonstrations. 展开更多
关键词 three-dimensional Cerebral ANEURYSM Model CLIPPING Surgery simulation PERFORATING Artery FENESTRATED Clip
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THREE-DIMENSIONAL CHARACTERISTICS AND HOMOGENIZATION OF ELECTROMAGNETIC FIELD IN SOFT-CONTACT CONTINUOUS CASTING MOLD 被引量:5
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作者 A. Y. Deng, G.L. Jia and J.C. He (Key Laboratory for Electromagnetic Processing of Materials, Ministry of Education, Northeastern University, Shenyang 110004, China) 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2001年第2期137-142,共6页
The three-dimensional electromagnetic characteristics and non-uniform distribution of electromagnetic field in soft-contact continuous casting mold have been analyzed by numerical simulation. The results show that the... The three-dimensional electromagnetic characteristics and non-uniform distribution of electromagnetic field in soft-contact continuous casting mold have been analyzed by numerical simulation. The results show that the maximum electromagnetic flux density is found in front of slit; the electromagnetic flux density becomes large as the coil current and slit number increase. In a certain frequency range, the electromagnetic flux density increases with the increase of frequency and the frequency range is different with the change of azimuthal position along the inner wall of mold. The uniformity of electromagnetic field is influenced mainly by frequency and mold structure parameters. Increasing slit number and adjusting slit arrangement position can improve the electromagnetic flux density and the uniformity of electromagnetic field. For a soft-contact mold with 16 slits, when frequency is 20 kHz, the optimal slit arrangement parameter is a:b=1:2, c=0. 展开更多
关键词 Computer simulation Electromagnetic fields Magnetic properties MOLDS Optimization three dimensional
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