• Journal of Hydrogen and New Energy
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• v.18 no.3
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• pp.256-264
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• 2007

In order to calculate the relation between the hydrogen and the hydrogen absorption metals in the atomic level, Embedded Atom Method(EAM) is recommended. In this study, we had constructed the EAM programs from constitutive formulas and parameters of the hydrogen and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing in the geometric shape of hydrogen absorption metals, as palladium bars and plates. And the EAM analyses data were compared with the experiment data by using electrochemical method. As results, it is note that the expansion rate in thickness of the palladium plate model by EAM analyses is about 4 times larger than width and length, be similar to experiment results. Also, in the microscopic and macroscopic level the expansion behavior through EAM analyses show good agreement with experiment data.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2002.05a
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• pp.652-655
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• 2002

The embedded atom method based on the density functional theory is used for calculating ground state properties of realistic metal systems. In this paper, we had corrected constitutive formulae and parameters on the palladium for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the palladium on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and the sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 1997.10a
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• pp.572-575
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• 1997

The embedded atom method based on density functional theory was developed as a new means for calculating ground state properties of realistic metal system by Murray S. Daw, Stephen M. Foiles and Michael I. Baskes. In the paper, we had corrected constitutive formulae and parameters on the nickel for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the nickel on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2003.06a
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• pp.1182-1185
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• 2003

Recently, the research of the nano technology has been done on a lot of area over the world. Especially, the interest of them is much higher for semiconductor companies and other super accuracy processing area. In this thesis, we have approached the characteristic of the tensile and bonding of copper, frequently used to nano wires, by molecular dynamics simulation. And the simulation was done by EAM, Embedded Atom Method which has the most highest accuracy for metal. Then the feature of copper at atom space is understood through the simulation of nano wire.

• Journal of Hydrogen and New Energy
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• v.15 no.4
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• pp.257-265
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• 2004

Numerical analysis, as EAM(Embedded Atom Method), in the atomic level is necessary to analyze the relation between the hydrogen and hydrogen absorption metals. EAM established on density functional theory was developed as a new means for calculating various properties and phenomena of realistic metal systems. In this study, we had constructed the EAM program from constitutive formulae and parameters of the hydrogen, nickel and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing. In result, not only the ground state properties of metals but also lattice constants and the volume expansion ratio of metal hydrides show good agreement with Daw's data and experiment data.

• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.188-188
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• 1999

The embedded atom method (EAM) of Daw and Baskes as a semiempirical method, has been successfully applied to the fcc or nearly filled d-band transition metals due to its computational feasibility and its methodological simplicity. Then Baskes modified the EAM (MEAM) to include directional bonding and applied it to metals, semiconductors, and diatomic gases, all of which have different types of bondings. Here, we present a detailed study of the energetics of adsorption on the fcc(111) surfaces and binary system within the framework of MEAM. In adsorption on fcc(111) surfaces, there are two energetically favored sites, so called, fcc site and hcp site, which may trigger stacking fault in the growth of films and might switch growth mode between 3D growth and layer by layer growth. We scrutinized the role of the hcp sites, which would offer dynamic growth pathways although the dynamics are not yet clear within the limited experimental resolution. Featuring these transient motions in the atomic level should contribute to the understanding the growth mechanisms on fcc(111) surface. And we also applied MEAM for initial stage energetics at the Cr coverage of sub- monolayer on W(110). We hope that recently observed extraordinary growth behavior at the Cr coverage of 0.7 monolayer, self- organized nano-scale lines, can be resolved in this MEAM binary system calculation.

• Journal of the Korean Vacuum Society
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• v.4 no.S2
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• pp.139-147
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• 1995

The mechanism of the ionized cluster beam deposition has been studied using Molecular Dynamics Simulation. The Embedded Atom Method(EAM) potential were used in the simulation. The impact of a Au95-cluster on Au(100) substrate was studied for the impact energies 0.15-10eV/atom. The dependency of the impact energy of cluster beam was observed. For the cluster energy impact of 10eV per atom, the defects on surface were created and the cluster embedded into substrate as an amorphous state. For the energy of 0.5eV per atom, the defect free homoepitaxial growth was observed and atomic scale nucleation was formated, which are in good agreement with experiment. Thus molecular dynamics simulation is very useful to study the mechanism of the ionized cluster beam deposition.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1928-1933
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• 2008

In this paper, elastic properties such as Young's modulus and Poisson's ratio of various transition metal nanofilms are calculated for the {100} and {110} surfaces by using molecular dynamics simulation. A new method using $3^{rd}$ order elastic constants and least square method is presented for the calculation of elastic constants. We also introduce analytical method of calculating elastic constants for EAM potential and it's results as the reference value to be compared with the simulation results.

• Nuclear Engineering and Technology
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• v.56 no.4
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• pp.1480-1489
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• 2024

Displacement cascade behaviors of Ti-6Al-4V alloys are investigated using molecular dynamics (MD) simulation. The embedded atom method (EAM) potential including Ti, Al and V elements is modified by adding Ziegler-Biersack-Littmark (ZBL) potential to describe the short-range interaction among different atoms. The time evolution of displacement cascades at the atomic scale is quantitatively evaluated with the energy of primary knock-on atom (PKA) ranging from 0.5 keV to 15 keV, and that for pure Ti is also computed as a comparison. The effects of temperature and incident direction of PKA are studied in detail. The results show that the temperature reduces the number of surviving Frenkel pairs (FPs), and the incident direction of PKA shows little correlation with them. Furthermore, the increasing temperature promotes the point defects to form clusters but reduces the number of defects due to the accelerated recombination of vacancies and interstitial atoms at relatively high temperature. The cluster fractions of interstitials and vacancies both increase with the PKA energy, whereas the increase of interstitial cluster is slightly larger due to their higher mobility. Compared to pure Ti, the presence of Al and V is beneficial to the formation of interstitial clusters and indirectly hinders the production of vacancy clusters.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1784-1787
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• 2008

Molecular dynamics (MD) simulations are used to analyze behavior of copper nanowires under cyclic loading. The embedded atom method (EAM) potential is employed to represent atomic interaction. Cyclic load is applied in two ways (Forward Tension / Reverse Compression and Forward Compression / Reverse Tension). The results show that dislocations are piled up as a result of plastic deformation during alternate tensile and compressive loading. After cyclic loading with a change of direction, yield stress decreases in consequence of the effect by the dislocation pileups. On the other hand, under FC/RT cyclic load, phase transformation represent associated with mechanical twinning. And copper nanowire can return to almost former undeformed condition during tensile loading at 300K.