Reactive Ni-Ti multilayer by molecular dynamics

A Fedor and L Bajtosová and M Cieslar and A Yadav and J Fikar, PHILOSOPHICAL MAGAZINE (2025).

DOI: 10.1080/14786435.2025.2554120

Reactive Ni-Ti multilayer nanofoils have many applications, not only in joining processes but also as power sources, thanks to self-sustaining exothermic reactions. Here, such reactions are simulated using molecular dynamics and four interatomic potentials. Firstly, thermodynamic properties such as melting temperatures and heat of mixing are determined. The subsequent study focuses on two of the potentials. The influence of bilayer height and the introduction of a premixed interlayer on the melting front is systematically explored. The results show that propagation velocity follows an inverse dependence on bilayer height, consistent with analytical models and experimental data. The influence of the premixed interlayer on propagation speed is significant, as it acts as a diffusion barrier and slows down the propagation of the melting front. Although simulations capture key experimental trends, propagation velocities are higher than the experimental values, suggesting the need for further refinements in the model and additional mechanisms.

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