In nanometric metallic multilayers such as Ni/Al, the alloying reaction proceeds in the form of a propagating wave. We studied the different phase transformations involved in the reactive wave propagation by means of molecular dynamics. The focus was on a specific regime that involves melting of reactants, intermixing of reactants, and formation of an intermetallic compound. We found that the wave consists of two stages. The first front is associated with a dissolution process and propagates at several meters per second, while the second front is due to the crystallization of the final product and is slower, leading to a specific microstructure with alternated large grains of NiAl and liquid regions in the front propagation direction. Three main exothermic processes were identified, including grain coarsening. Their respective contributions were evaluated. We developed a new texture analysis tool that allowed us to follow the evolution of the microstructure and the dynamics of the grain orientation.

High-throughput atomistic simulations reveal the unique effect of solute atoms on twin variant selection in Mg-Al alloys. Twin embryo growth first undergoes a stochastic incubation stage when embryos choose which twin variant to adopt, and then a deterministic growth stage when embryos expand without changing the selected twin variant. An increase in Al composition promotes the stochastic incubation behavior on the atomic level due to nucleation and pinning of interfacial disconnections. At compositions above a critical value, disconnection pinning results in multiple twin variant selection.