• Applied Microscopy
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• v.27 no.3
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• pp.235-241
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• 1997

The microstructure of intermixed $Zn_{1-x}Fe_xSe$ layers in the (ZnSe/FeSe) superstrates grown on (00l) GaAs substrates has been investigated by high -resolution transmission electron microscopy and computer simulations of lattice images. Computer image simulations have been performed by the multislice method under various sample thicknesses and defocusing conditions. The simulated lattice images were compared with the experimental lattice images. Also, CuAu-I type ordering was often observed in the intermixed $Zn_{1-x}Fe_xSe$ alloys. This CuAu-I type ordered structure consists of alternating ZnSe and FeSe monolayers along the <100> and <110> directions.

• Current Applied Physics
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• v.18 no.11
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• pp.1352-1358
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• 2018

In recent years, one-dimensional (1D) magnetic nanostructures, such as magnetic nanorods and chains of magnetic nanoparticles have received great attentions due to the breadth of applications. Especially, magnetic nanorods has been opened an area of active research and applications in medicine, sensors, optofluidics, magnetic swimming, and microrheology since they possess the unique magnetic and geometric features. This study focuses on the molecular dynamics (MD) simulations of an infinitely long crystal ${\beta}-Fe_2O_3$ nanorod. To elucidate the structural properties and dynamics behavior of ${\beta}-Fe_2O_3$ nanorods, MD simulation is a powerful technique. The structural properties such as equation of state and radial distribution function of bulk ${\beta}-Fe_2O_3$ are performed by lattice dynamics (LD) simulations. In this work, we consider three main mechanisms affecting on deformation characteristics of a ${\beta}-Fe_2O_3$ nanorod: 1) temperature, 2) the rate of mechanical compression, and 3) the rate of mechanical torsion.

• Journal of the Korean institute of surface engineering
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• v.39 no.2
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• pp.76-81
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• 2006

Molecular dynamics simulations were carried out to investigate physical sputtering of Fe(100) substrate due to energetic ion bombardments. Repulsive interatomic potentials at short internuclear distances were determined with ab initio calculations using the density functional theory. Bohr potentials were fitted to the ab initio results on diatomic pairs (Ar-Fe, Fe-Fe) and used as repulsive screened Coulombic potentials in sputtering simulations. The fitted-Bohr potentials improve the accuracy of the sputtering yields predicted by molecular dynamics for sputtering of Fe(100), whereas Moliere and ZBL potentials were found to be too repulsive and gave relatively high sputtering yields. In spite of assumptions and limitations in this simulation work, the sputtering yields predicted by the molecular dynamics method were in fairly good accordance with the obtainable experimental data in absolute values as well as in manner of the variation according to the Incident energy. Threshold energy for sputtering of Fe(100) substrate was found to be about 40 eV. Additionally, distributions of kinetic energies of sputtered atoms and their original depths could be obtained.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.19 no.4
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• pp.36-44
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• 2020

This study analyzed the deformation behavior of the high density polyethylene (HDPE) bottle in the blow molding process. We carried out finite element (FE) simulations using ANSYS Polyflow. First, the axisymmetric model was executed by 2D FE-simulation to determine the change of bottle wall thickness during the molding process. Then, the square model of the bottle was executed by 3D FE-simulation to gauge the effects of gas pressure on the change of wall thickness. The experiment results showed that the FE-simulations were able to upgrade the quality of the HDPE bottle in the blow molding process. These results can be used as guidance in adjusting gas pressure, as well as be extended for further study to determine process parameters such as temperatures, forming velocity, parison shape, etc.

• Korean Journal of Materials Research
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• v.20 no.9
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• pp.478-482
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• 2010

A series of molecular dynamic (MD), finite element (FE) and ab initio simulations are carried out to establish suitable modeling schemes for the continuum-based analysis of aluminum matrix nanocomposites reinforced with carbon nanotubes (CNTs). From a comparison of the MD with FE models and inferences based on bond structures and electron distributions, we propose that the effective thickness of a CNT wall for its continuum representation should be related to the graphitic inter-planar spacing of 3.4${\AA}$. We also show that shell element representation of a CNT structure in the FE models properly simulated the carbon-carbon covalent bonding and long-range interactions in terms of the load-displacement behaviors. Estimation of the effective interfacial elastic properties by ab initio simulations showed that the in-plane interfacial bond strength is negligibly weaker than the normal counterpart due to the nature of the weak secondary bonding at the CNT-Al interface. Therefore, we suggest that a third-phase solid element representation of the CNT-Al interface in nanocomposites is not physically meaningful and that spring or bar element representation of the weak interfacial bonding would be more appropriate as in the cases of polymer matrix counterparts. The possibility of treating the interface as a simply contacted phase boundary is also discussed.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.33 no.12
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• pp.1393-1400
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• 2009

The objective of this study is to validate local failure criteria, which were proposed based on the notched-bar specimen tests combining with finite element (FE) simulations, using the results of real-scale pipe failure tests. This study conducted burst test using wall-thinned pipe specimens, which were made of 4 inch Sch.80 ASTM A106 Gr.B carbon steel pipe, under simple internal pressure at ambient temperature and performed associated FE simulations. Failure pressures were estimated by applying the failure criteria to the results of FE simulations and were compared with experimental failure pressures. It showed that the local stress based criterion, given as true ultimate tensile stress of material, accurately estimated the failure pressure of wall-thinned pipe specimens. However, the local strain based criterion, which is fracture strain of material as a function of stress tri-axiality, could not predict the failure pressure. It was confirmed that the local stress based criterion is reliably applicable to estimation of failure pressure of local wall-thinned piping components.

• Smart Structures and Systems
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• v.12 no.5
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• pp.483-499
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• 2013

A new piezoceramic $d_{15}$ shear-induced torsion actuation mechanism representative benchmark is proposed and its experimentations and corresponding 3D finite element (FE) simulations are conducted. For this purpose, a long and thin smart sandwich cantilever beam is dimensioned and built so that it can be used later for either validating analytical Saint Venant-type solutions or for analyzing arm or blade-based smart structures and systems applications. The sandwich beam core is formed by two adjacent rows of 8 oppositely axially polarized d15 shear piezoceramic patches, and its faces are dimensionally identical and made of the same glass fiber reinforced polymer composite material. Quasi-static and static experimentations were made using a point laser sensor and a scanning laser vibrometer, while the 3D FE simulations were conducted using the commercial software $ABAQUS^{(R)}$. The measured transverse deflection by both sensors showed strong nonlinear and hysteretic (static only) variation with the actuation voltage, which cannot be caught by the linear 3D FE simulations.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.1696-1701
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• 2007

This paper presents a micro-mechanical model of ductile fracture for the API X65 steel using the Gurson-Tvergaard-Needleman (GTN) model. Experimental tests and FE damage simulations using the GTN model are performed for smooth and notched tensile bars, from which the parameters in the GTN model are calibrated. As application, the developed GTN model is applied to simulate small-sized, single-edge-cracked tensile and bend bars, via three-dimensional FE damage analyses. Comparison of FE damage analysis results with experimental test data shows overall good agreements.

• Transactions of Materials Processing
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• v.26 no.5
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• pp.300-305
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• 2017

In this paper, a design method for an intermediate die was developed to manufacture a hollow linear motion guide rail in mandrel drawing process based on virtual die method and backward tracing scheme. FE simulations and mandrel drawing experiments using Mn55Cr carbon steel were performed to prove the effectiveness of the proposed design method. Results of FE simulations and experiments showed that the proposed design method could lead to drawn products with sound shape and the highest dimensional precision.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.174-174
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• 2000

A strong antiferromagnetic coupling in Fe/Si multilayered films (MLF) had been recently discovered and much consideration has been given to whether the coupling in the Fe/Si MLF system has the same origin as the metal/metal MLF. Nevertheless, the nature of the interfacial ron silicide is still controversial. On one hand, a metal/ semiconductor structure was suggested with a narrow band-gap semiconducting $\varepsilon$-FeSi spacer that mediates the coupling. However, some features show that the nature of coupling can be well understood in terms of the conventional metal/metal multilayered system. It is well known that both magneto-optical (MO) and optical properties of a metal depend strongly on their electronic structure that is also correlated with the atomic and chemical ordering. In this study, the nature of the interfacial regions is the Fe/Si multilayers has been investigated by the experimental and computer-simulated MO and optical spectroscopies. The Fe/Si MLF were prepared by rf-sputtering onto glass substrates at room temperature with the number of repetition N=50. The thickness of Fe sublayer was fixed at 3.0nm while the Si sublayer thickness was varied from 1.0 to 2.0 nm. The topmost layer of all the Fe/Si MLF is Fe. In order to carry out the computer simulations, the information on the MO and optical parameters of the materials that may constitute a real multilayered structure should be known in advance. For this purpose, we also prepared Fe, Si, FeSi2 and FeSi samples. The structural characterization of Fe/Si MLF was performed by low- and high -angle x-ray diffraction with a Cu-K$\alpha$ radiation and by transmission electron microscopy. A bulk $\varepsilon$-FeSi was also investigated. The MO and optical properties were measured at room temperature in the 1.0-4.7 eV energy range. The theoretical simulations of MO and optical properties for the Fe/Si MLF were performed by solving exactly a multireflection problem using the scattering matrix approach assuming various stoichiometries of a nonmagnetic spacer separating the antiferromagnetically coupled Fe layers. The simulated spectra of a model structure of FeSi2 or $\varepsilon$-FeSi as the spacer turned out to fail in explaining the experimental spectra of the Fe/Si MLF in both intensity and shape. Thus, the decisive disagreement between experimental and simulated MO and optical properties ruled out the hypothesis of FeSi2 and $\varepsilon$-FeSi as the nonmagnetic spacer. By supposing the spontaneous formation of a metallic ζ-FeSi, a reasonable agreement between experimental and simulated MO and optical spectra was obtained.