Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle

Evteev, Alexander V.; Levchenko, Elena V.; Hagel, Franziska A.; Belova, Irina V.; Murch, Graeme E.

doi:10.1016/j.intermet.2011.02.012

Cited by 19 publications

(8 citation statements)

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“…The thermochemical behavior associated with alloying and reactivity of nickel‐coated aluminum and aluminum‐coated nickel nanoparticles have also been well investigated. Sundaram et al determined the diffusion coefficient of Ni atoms in the Al shell as a function of the temperature and shell thickness.…”

Section: Molecular Dynamics Study Of the Reactivity Of Ni/al Systemsmentioning

confidence: 99%

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations

et al. 2018

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Non-isothermal processes in nanometric metallic multilayers are reviewed, both experimentally and theoretically. The Ni/Al nanofoil is considered as a model system. On the one hand, the experimental methods of elaboration and analysis are presented and, on the other hand, the modeling approach at the macroscopic and atomic scale. The basic experimental features are reported together with recent achievements. Molecular dynamics investigation of the reactivity of Ni/Al systems is reported for bulk systems and nanosystems including nanoparticles, nanowires, nanofilms, and multilayers. The focus is on atomic-scale modeling versus experiments. Molecular dynamics approaches allow us to elucidate the mechanisms of nonisothermal processes occurring in nanoscale systems, such as phase transformations and self-propagation reactions.

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Section: Molecular Dynamics Study Of the Reactivity Of Ni/al Systemsmentioning

confidence: 99%

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations

et al. 2018

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“…29,30 Therefore, it is not surprisingly that MD studies have been conducted in predicting the melting behavior, thermal response, and energetic properties of a variety of core-shell nanostructures. [3][4][5][6][31][32][33][34][35][36][37][38] Most of these studies focused on the thermal stability and energetic reaction properties of bimetallic nanoparticles composed of Al core and other metal shell. The focus of this paper is to use atomistic simulation to model the heating, cooling, and reactive behavior of core-shell structured Cu-Al nanoparticles through a molecular dynamics simulation.…”

mentioning

confidence: 99%

Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles

Cheng¹,

Zhang²,

Zhang³

et al. 2013

Journal of Applied Physics

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Using molecular dynamics simulations combined with the embedded atom method potential, we investigate the heating, cooling, and energetic reacting of core-shell structured Al-Cu nanoparticles. The thermodynamic properties and structure evolution during continuous heating and cooling processes are also investigated through the characterization of the total potential energy distribution, mean-square-distance and radial distribution function. Some behaviors related to nanometer scale Cu/Al functional particles are derived that two-way diffusion of Al and Cu atoms, glass phase formation for the fast cooling rate, and the crystal phase formation for the low cooling rate. Two-way atomic diffusion occurs first and causes the melting and alloying. In the final alloying structure, Cu and Al atoms mixed very well except for the outmost shell which has more Al atoms. For the investigation of the thermal stability and energetic reaction properties, our study show that a localized alloying reaction between the Al core and Cu shell is very slow when the initial temperature is lower than 600 K. But a two-stage reaction may occur when the initial temperature is 700 K. The reaction rate is determined by the solid-state diffusion of Al atoms in the Cu shell at the first stage, yet the reaction rate is much faster at the second stage, due to the alloying reaction between the liquid Al core and the Cu shell. At higher temperatures such as 800 K and 900 K, the alloying reaction occurs directly between the liquid Al core and the Cu shell.

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“…10) Murch's research group performed MD simulations on Alcoated nanoparticle for alloying reaction. 11,12) Wu and Zhao discussed the reaction pathway of Ni/Al clad particles. 13) On the other plating materials, Liu et al proposed a DFT and MD study on sliver electroplating; and reported adsorption behaviors of the agents 5,5-dimethylhydratoin (DMH) and nicotinic acid (NA) on silver and copper surfaces.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on Adhesion of Various Ni/Al Interface for Ni-Plated Aluminum Alloys

2018

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As a fundamental study on the adhesion of Ni-plating on aluminum alloys, various molecular dynamics simulations are performed on Ni/Al infinite laminate structure under tension, by changing mixing concentration of Ni and Al at the interface. The adhesion shows the highest at the perfect (001) Ni/Al interface while it decreases with the rate of random mixing in Ni/Al phases (10%, 30% and 50% substitution in each phase). Especially the 50% substitution in Al phase remarkably decreases the adhesion compare to the same substitution in Ni phase. The (111) interface shows weaker adhesion than (001) for perfect Ni/Al interface, and the substitution doesn't largely affect to the adhesion reduction as the (001) interface. The (001) interfaces are always ruptured in brittle manner near the interface in Al side, and few Ni atoms are observed on the fracture surface. The (111) interfaces shows shear-lip breakage by void formation and growth in Al side further away from the interface. We obtained simple conclusion that the Ni/Al interface is inherently strong and the delamination never takes place at the interface, since the surface energy and elastic coefficients of Ni is much larger than Al. The large reduction of adhesion by atom mixing in the (001) interfaces can be explained with the initial misfit at the interface while it doesn't largely affect to the close-packed (111) interface. Assuming various phenomena in real Ni-plating, we also performed simulations with Ni 3 Al and NiAl interlayer, (001)(110) surfaces combination; and all results in the same story above mentioned. Finally, we performed calculations on NiP system, and revealed that the surface energy of amorphous NiP is close to that of Al. Thus interfacial delamination can be occurred between the amorphous NiP plating and aluminum base.

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Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle

Cited by 19 publications

References 50 publications

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations

Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles

Molecular Dynamics Study on Adhesion of Various Ni/Al Interface for Ni-Plated Aluminum Alloys

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