MD simulation-based study on the melting and thermal expansion behaviors of nanoparticles under heat load

Das, Anath Bandhu; Ghosh, Monidipa

doi:10.1016/j.commatsci.2015.01.008

Cited by 14 publications

(4 citation statements)

References 26 publications

(44 reference statements)

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“…Nanoparticles of metals solve the problem related to their melting point, since their melting point decreases as their size decreases (Das and Ghosh 2015;Sun et al 2015); consequently, metal-metal bonding can be performed at low temperatures. Bonding using metal nanoparticles has another advantage: the nanoparticles become metal bulk after the bonding.…”

Section: Introductionmentioning

confidence: 99%

Metal–metal bonding using silver/copper nanoparticles

et al. 2015

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A method for producing nanoparticles composed of silver and copper and a metal-metal bonding technique using the silver/copper nanoparticles are proposed. The method consists of three steps. First, copper oxide nanoparticles are produced by mixing Cu(NO 3 ) 2 aqueous solution and NaOH aqueous solution. Second, copper metal nanoparticles are fabricated by reducing the copper oxide nanoparticles with hydrazine in the presence of poly(vinylpyrrolidone) (PVP). Third, silver/copper nanoparticles are synthesized by reducing Ag ? ions with hydrazine in the presence of the copper metal nanoparticles. Initial concentrations in the final silver/copper particle colloid, composed of 0.0075 M Cu 2? , 0.0025 M Ag ? , 1.0 g/L PVP, and 0.6 M hydrazine, produced silver/copper nanoparticles with an average size of 49 nm and a crystal size of 16.8 nm. Discs of copper metal were successfully bonded by the silver/copper nanoparticles under annealing at 400°C and pressurizing at 1.2 MPa for 5 min in not only hydrogen gas but also nitrogen gas. The shear force required to separate the bonded discs was 22.3 MPa for the hydrogen gas annealing and 14.9 MPa for the nitrogen gas annealing (namely, 66.8 % of that for hydrogen gas annealing).

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Section: Introductionmentioning

confidence: 99%

Metal–metal bonding using silver/copper nanoparticles

et al. 2015

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“…Hence it is isolated from the ambient environment and hence has no external heat flux. Such a study, were it possible, would be extremely complex to study empirically [2][3][4]. Computations on materials employ one of two general approaches i.e.…”

Section: Introductionmentioning

confidence: 99%

Lattice elasticity, waves and temperature from an interaction potential

Ocaya¹

2021

Eur. J. Phys.

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Kinetic theory is taught to first-year students of physics as a plausible account of thermal equilibrium on the microscopic scale. However, it does not adequately clarify important properties like elasticity, lattice waves, phonons, optical oscillations, bandgap and so on, that are postulated through atomic vibrations. In this article, we apply simple computational tools in four computational experiments to study the effects of the vibrations of 373 atoms of a face-centered cubic crystal such as copper. We also discuss the perturbation modelling approach, the Sutton–Chen potential, and discrete integration. The experiments have different aims e.g. determining the steady-state atom arrangement starting from an arbitrarily specified cluster, the elasticity, the ensuing wave motion, lattice resonance, acoustic properties, and temperature rise. The calculated results agree well with their literature values.

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“…Molecular dynamics (MD) simulations are widely used to model the melting behaviors of silicates or other materials, − and this approach provides an efficient way for a deeper understanding of coal ash fusion from the microscopic perspective. By MD simulations, the relationship between the structure and macroscopic phenomena can be established to illustrate the evolution of silicate transport processes .…”

Section: Introductionmentioning

confidence: 99%

“…By MD simulations, the relationship between the structure and macroscopic phenomena can be established to illustrate the evolution of silicate transport processes . Besides, MD simulations have also been applied to investigate the melting properties of alloy, polymer, and metal nanoparticles . Although there are only limited reports on MD simulations for coal ash systems, quite a few simulations of similar systems, including glass and ceramics, that share the same composition with coal ash have been reported. − Matsui and co-workers used the Born–Mayer–Huggins (BMH) potential function for the CaO–MgO–SiO 2 –Al 2 O 3 system and fitted corresponding coefficients.…”

Section: Introductionmentioning

confidence: 99%

Ash Fusion Properties from Molecular Dynamics Simulation: Role of the Ratio of Silicon and Aluminum

Dai

Bai

et al. 2016

Energy Fuels

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Molecular dynamics simulations are adopted to investigate the effect of the ratio of silicon and aluminum (S/A) contents on ash fusion properties and to predict the theoretical melting points and viscosities. The melting points are identified by the variation of the volume and mean square displacement, while viscosities are calculated by the Green–Kubo formula. The melting point is determined to be higher for coal ash systems with higher S/A ratios. The analyses of the radial distribution function and oxygen contents are performed to illustrate the structural evolution during the melting process. The interactions of different types are analyzed to explain the trend of melting points for various S/A ratios. The main structural features during slag melting are found to be the conversion of the oxygen atoms from the tricluster type to the bridging type. The viscosities of the slag systems near melting points are determined to be correlated to the S/A ratio as well. The computational results from this work may provide new insight into the mechanism of slag tapping.

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MD simulation-based study on the melting and thermal expansion behaviors of nanoparticles under heat load

Cited by 14 publications

References 26 publications

Metal–metal bonding using silver/copper nanoparticles

Metal–metal bonding using silver/copper nanoparticles

Lattice elasticity, waves and temperature from an interaction potential

Ash Fusion Properties from Molecular Dynamics Simulation: Role of the Ratio of Silicon and Aluminum

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