Molecular dynamics simulation of alloying in a Ti-coated Al nanoparticle

Using molecular dynamics simulation in combination with an embedded atom method potential we analyze the alloying reaction of a Ti-coated Al nanoparticle with equi-atomic fractions and a diameter of about 4.8 nm. The alloying reaction in the nanoparticle occurs mostly as a metastable solid-state alloying process. However, it quickly completes after the melting of the Al-based nanoparticle core. The final product of the reaction is the undercooled liquid Ti 50Al 50 alloy. The estimated adiabatic temperature, about 1352 K, of the alloying reaction in the nanoparticle is significantly less than the melting temperature, 1494 K, of the γ-TiAl phase in the model. We demonstrate that the amorphous structure of Ti 50Al 50 alloy is quite stable against crystallization and tends to develop short-range icosahedral order. The possibility of the alloying reaction synthesis of a nanostructured intermetallic TiAl via crystallization of the deeply undercooled liquid Ti 50Al 50 alloy formed during the self-heating of a highly compacted mixture of crystalline Ti and Al nanopowders is discussed in the light of some related experimental findings [H. Kimura, Philos. Mag., 1996, A 73, 723]. [Display omitted] ► Molecular dynamics study of the alloying reaction in a Ti-coated Al nanoparticle. ► The final product of the reaction is the undercooled liquid alloy. ► The adiabatic temperature of the reaction is much lower than the melting point. ► The amorphous structure of TiAl alloy is relatively stable against crystallization. ► The possibility of the alloying reaction synthesis of the nanostructured TiAl.