Copper nanocluster diffusion in carbon nanotube

Hwang, Ho Jung; Kwon, Oh-Keun; Kang, Jeong Won

doi:10.1016/j.ssc.2003.12.033

Cited by 75 publications

(79 citation statements)

References 29 publications

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“…Models 4 and 5 lead to good agreement for the variation in viscosity as a function of temperature obtained using the LJ parameters proposed by Hwang et al 23 and the empirical equations, Eqs. ͑6͒ and ͑7͒, based on boiling point and molar volume, respectively.…”

Section: Molecular Model For Metal Vaporssupporting

confidence: 52%

Direct simulation Monte Carlo modeling of e-beam metal deposition

Venkattraman

Alexeenko

2010

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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Three-dimensional direct simulation Monte Carlo ͑DSMC͒ method is applied here to model the electron-beam physical vapor deposition of copper thin films. Various molecular models for copper-copper interactions have been considered and a suitable molecular model has been determined based on comparisons of dimensional mass fluxes obtained from simulations and previous experiments. The variable hard sphere model that is determined for atomic copper vapor can be used in DSMC simulations for design and analysis of vacuum deposition systems, allowing for accurate prediction of growth rates, uniformity, and microstructure.

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Section: Molecular Model For Metal Vaporssupporting

confidence: 52%

Direct simulation Monte Carlo modeling of e-beam metal deposition

Venkattraman

Alexeenko

2010

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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“…The EAM potential was used for the Cu-Cu atomic interactions; the Morse potentials were used for the Cu-C interactions and the Tersoff potential was applied for the C-C interactions within the tool. The parameters used in the simulations for the Copper-Carbon interfaces (Morse potentials) are below, [26];…”

Section: Methodsmentioning

confidence: 99%

On Time Step in the Molecular Dynamics (MD) Simulation of Nanomachining

Oluwajobi

Chen

2017

SSP

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Abstract. The study of nanoscale machining phenomena and processes are effectively been carried out by using the molecular dynamics (MD) simulation. The MD provides explanation of material behaviour that are difficult to observe or even impossible through experiments. To carry out reliable simulations, the method depends on critical issues, which include the choice of appropriate interatomic potentials and the integration time step. The selection of the timestep in the MD simulation of nanomachining is the major focus of this investigation. A too low timestep would be computationally expensive and also a too high timestep would cause chaotic behaviour in the simulation. Computational experiments were conducted to check for the range of timestep that is appropriate for the simulation of nanomachining of copper. It was observed from the total energy variations, that time step in the range of 0.1 to 0.4 fs could be used to procure stable simulations in copper, for the configuation employed.

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“…The LJ parameters used for the atomic interactions are  = 2.2277 Angstroms and  = 0.415eV (Hwang et al 2004), which apply to both the Cu-Cu and the Cu-C interactions.…”

Section: Modelling With Lj Potentialmentioning

confidence: 99%

Molecular Dynamics Simulation of Nanoscale Machining

Oluwajobi¹

2012

Molecular Dynamics - Studies of Synthetic and Biological Macromolecules

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Copper nanocluster diffusion in carbon nanotube

Cited by 75 publications

References 29 publications

Direct simulation Monte Carlo modeling of e-beam metal deposition

Direct simulation Monte Carlo modeling of e-beam metal deposition

On Time Step in the Molecular Dynamics (MD) Simulation of Nanomachining

Molecular Dynamics Simulation of Nanoscale Machining

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