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

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Abstract

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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Notes

  1. Here, “particle” means powder particle.

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Acknowledgements

The use of computational facilities at the Computing Center of the University of Bourgogne, PSIUN-CCUB, is gratefully acknowledged (Mesochallenge Project). Part of this work was performed using HCP resources from GENCI-CINES (Grant 2020-A0090912032). This work has been supported by the EIPHI Graduate School (Contract ANR-17-EURE-0002). The authors thank Carmela Chateau-Smith for the careful reading of the manuscript.

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  1. Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université Bourgogne Franche-Comté, Dijon, France

    Florence Baras, Quentin Bizot, Adrien Fourmont, Sophie Le Gallet & Olivier Politano

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  1. Florence Baras
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Baras, F., Bizot, Q., Fourmont, A. et al. Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach. Appl. Phys. A 127, 555 (2021). https://doi.org/10.1007/s00339-021-04700-9

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