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

High energy ball milling of metallic powders leads to high reactivity in the milled mixture. The reaction is often faster and starts at a lower temperature. However, the mechanisms responsible for this high reactivity are not yet completely understood. The aim of this study is to evaluate one of the possible activating factors of this heightened reactivity: nano-scale mixing of the reagents. Molecular dynamics was used to analyze the role of an amorphous Ni-Al mixing layer, mimicking the powder microstructure after milling, between two Ni layers. The impact of temperature and stoichiometry was investigated in relation to the formation of the B 2-NiAl intermetallic compound. At low temperatures, pre-mixing does not seem to slow down the diffusion of Ni atoms in an amorphous Al region. Homogeneous nucleation was observed in this peculiar milled microstructure. These two phenomena explain why the nano-scale mixing observed experimentally after high energy milling is indeed an activating factor in the reactivity of metallic systems such as Ni-Al.