Reactivity of Ni–Al nanocomposites prepared by mechanical activation: A molecular dynamics study

Fourmont, A.; Politano, O.; Gallet, S. Le; Desgranges, Clara; Baras, F.

doi:10.1063/5.0037397

Cited by 7 publications

(4 citation statements)

References 40 publications

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“…The reactivity of this system has already been studied in a system with a layer of amorphous AlNi in-between two layers of Ni. 48 Here the question is, if and how such films can be created experimentally. Computer simulations predict the AlNi system to be in the glass-forming region 49 and experimentally ternary metallic glasses such as Al40La45Ni15 50 have been studied.…”

Section: Discussionmentioning

confidence: 99%

The influence of premixed interlayers on the reaction propagation in Al–Ni multilayers —An MD approach

Schwarz

Spolenak

2022

Journal of Applied Physics

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The existence of a premixed interlayer has a direct influence on the reaction kinetics in reactive multilayers. In this study, molecular dynamics simulations are used as a tool to study the influence of premixed interlayers on the front propagation and diffusion in Al–Ni multilayers. For this, premixed interlayers with different, namely, homogeneous, gradient, and s-shaped profiles are studied. Comparison with existing experimental results further increases the understanding of the nature and importance of the premixed interlayer. Moreover, this study shows how this premixed interlayer can be used as a reaction barrier to decrease and thus control the front propagation velocity. Diffusion of Al and Ni atoms through the interlayer takes place, even if the interlayer has partially crystallized, which means the front propagation is driven by a combination of diffusion and crystallization of the interlayer. Furthermore, it is shown that the heat of crystallization of amorphous AlNi to B2-AlNi alone is high enough for a self-propagating reaction to occur.

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Section: Discussionmentioning

confidence: 99%

The influence of premixed interlayers on the reaction propagation in Al–Ni multilayers —An MD approach

Schwarz

Spolenak

2022

Journal of Applied Physics

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“…Two of the systems studied are reactive: Ti-Al and Ni-Al. Mechanical activation of elemental powders was found to increase their reactivity [3,29]. This result could be attributed to the formation of premixed nanoclusters, nano-sized precursors and/or defects, including amorphous and metastable regions.…”

Section: Reactivity and Mobility In Activated Powdersmentioning

confidence: 97%

“…The role of porosities in such systems during deformation has been considered in [28]. The reactivity of Ni-Al composites prepared by mechanical activation has been studied in order to detect the role played by the nanoscale mixing of the reagents [29]. But, in these studies, a nano-laminated structure or premixing of reagents was assumed.…”

Section: Introductionmentioning

confidence: 99%

Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach

et al. 2021

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This work provides a description, at the atomic level, of a mechanical treatment on a mixture composed of two metallic powders. We used Molecular Dynamics to simulate the impact of grinding balls involving compaction and plastic deformation. Four binary mixtures were considered: Ni-Al, Ti-Al, Fe-Ni, and Fe-Cr, in order to assess the influence of the mechanical and structural properties of these pure elements on the characteristics of the activated mixture. The formation of nanometric mixing zones was tracked over deformation steps. The microstructure of the activated mixture was characterized using various indicators: local crystallographic configuration, radial distribution function, potential energy distribution, and mixing efficiency. The effects induced by the mechanical treatment were found to be specific for each binary system, and depended on both the mechanical and structural properties of the pure elements. Mechanical activation induces solid-state solubility, structural transformations, and defects. We also evaluated reactivity and transport properties at different temperatures in Ni-Al and Ti-Al nanocomposites fabricated by mechanical activation. We assessed the extent of their mixing zones, together with solubility, mobility, and the formation of intermetallics within these zones.

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“…Mechanical activation is applied in the following industrial fields: mechanical alloying, preparation of ores, leaching of ores and extractive metallurgy, sintering of materials, manufacture of pigments and paints, manufacture of pharmaceutical and geopolymers products to which new areas of application are constantly being added. [99][100][101][102][103].…”

Section: Fig 1 Phase Transitions Of Alumina Mineralogical Phases [93]mentioning

confidence: 99%

Short review on mechanical activation in non-metallurgical alumina production

Kim¹,

Dobra²,

Isopescu³

et al. 2022

RJEEC

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The terms mechano-chemistry and mechanical activation of solid materials were introduced in chemical literature by Ostwald at the beginning of the XX century. Both terms cover a whole range of interconnected phenomena taking place during the mechanical action on solids or their separate parts participating in chemical reactions, phase transitions, mixing and creating composite materials, alloying and crystal growth in the solid state, deformation and changing physical and thermal properties, all of them at low temperature. The common effects of the mechanical activation on solid material are fracturing and reduction of particle sizes, generation of new reactive surfaces, diffusion of atoms of the reactant phase through the product phase, and quite significantly, accumulating energy in crystalline or amorphous structure (enough twists in atomic and molecular networks, tensions in atomic bond and active sites to trigger the nucleation of new phases). Mechanical activation is very used to produce all clean alumina mineralogical phases with uniform particle size dimensions from nano to macro size. Also, mechanical activation may extend the specific surface of some minerals, enhancing the yields in the solid-liquid extraction process. With adequate precursors, all phase transitions from amorphous to alfa α-Al2O3 can be carried out on the same route as in thermally activated alumina, but some other routes, impossible by thermal activation, might be followed. The difference between the two activation ways is that mechanical activation is made at room temperature.

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Reactivity of Ni–Al nanocomposites prepared by mechanical activation: A molecular dynamics study

Cited by 7 publications

References 40 publications

The influence of premixed interlayers on the reaction propagation in Al–Ni multilayers —An MD approach

The influence of premixed interlayers on the reaction propagation in Al–Ni multilayers —An MD approach

Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach

Short review on mechanical activation in non-metallurgical alumina production

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