Molecular dynamics simulation of the alloying reaction in Al-coated Ni nanoparticle

Levchenko, Elena V.; Evteev, Alexander V.; Riley, Daniel P.; Belova, Irina V.; Murch, Graeme E.

doi:10.1016/j.commatsci.2009.10.014

Cited by 59 publications

(23 citation statements)

References 21 publications

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“…If the heat generated within an ignition zone is enough to initiate rapid mixing in the surrounding layers, then the reaction will self-propagate throughout the entire system. This idea has been applied to systems with different microstructures and chemistries [1][2][3], including core-shell particles [4][5][6][7][8], powder compacts [9][10][11][12][13][14], mechanically activated foils and powders [15][16][17][18][19], and vapor-deposited laminate foils [2,[20][21][22][23][24][25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%

Using magnesium to maximize heat generated by reactive Al/Zr nanolaminates

Overdeep

Livi

Allen

et al. 2015

Combustion and Flame

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a b s t r a c tIn this study, we explore the effect of magnesium content on the ability of reactive nanocomposite foils to generate heat, by comparing three chemistries: Al:Zr, Al-8Mg:Zr, and Al-38Mg:Zr. These correspond to foils with alternating aluminum and zirconium layers where the Al is either pure, an 8 at.%Mg alloy, or a 38 at.%Mg alloy, respectively. Measurements performed in a specially designed bomb calorimeter show that Al-8Mg:Zr foils perform the best, generating the greatest gravimetric heat in air, oxygen, and nitrogen environments. Both Mg-containing foils release a visible plume of particles and vapor upon reacting, which was recorded with a high speed camera. This ejected mass includes Mg vapor and particles of all three metals. Both the vapor and particles oxidize rapidly in air, resulting in single metal-oxide particles. The reacted foils, particularly the Al-8Mg:Zr samples, contain voids and higher levels of oxygen and nitrogen throughout their thicknesses than reacted Al:Zr foils. To explain the higher heats of reaction for the Al-8Mg:Zr foils, we suggest that the out-diffusion and evaporation of Mg generates a high concentration of vacancies that enhance oxygen and nitrogen diffusion throughout the foil, thereby increasing the degree of oxidation and nitridation.

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Section: Introductionmentioning

confidence: 99%

Using magnesium to maximize heat generated by reactive Al/Zr nanolaminates

Overdeep

Livi

Allen

et al. 2015

Combustion and Flame

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“…1-8 Especially, those composed of an Al core and a metallic shell have received intensive interest recently due to their practical significance in producing the highefficiency energetic nanomaterial. [3][4][5][6][7][8] Nanoparticles have interesting physical properties, including enhanced reactivity 9 due to the high surface area to volume ratio. With that in mind, nanoparticles may provide larger energy release rates for explosive and propellant reactions.…”

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confidence: 99%

“…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.…”

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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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“…Furthermore, it was demonstrated [26,27] that the EAM potential not only accurately reproduces lattice and defect properties of B2-NiAl but also gives a realistic description of the principal properties of the liquid Ni 50 Al 50 alloy, even though no liquid data were included in the fitting of the potential. In addition, the EAM potential is able to describe crystallization of an amorphous Ni 50 Al 50 phase into B2-NiAl phase directly within the framework of the MD method [28,29].…”

Section: Calculation Methodsmentioning

confidence: 99%