Atomic Mixing in Metals Under Shear Deformation

Abstract

The fundamental processes of shear-induced chemical mixing in heterogeneous Cu-based alloy systems have been studied by molecular dynamics computer simulations. These simulations reveal that two very disparate mechanisms operate depending on whether or not the two phases are coherent. For the coherent systems, mixing occurs as dislocations transfer across phase boundaries. The mixing in these systems is “superdiffusive,” and for spherical precipitates, the rate of mixing increases quadratically with precipitate radius. In systems that have incoherent phases, the mixing occurs by a local shuffling of atoms at the interface, and for them, the mixing is diffusive, with the mixing rates of spherical precipitates scaling linearly with particle radius. The morphologies of the interfaces for the two situations are also different. Coherent precipitates form rough interfaces that are relatively sharp, whereas the interfaces of incoherent precipitates are smooth but diffuse. These simulations also show that for incoherent precipitates, shear-induced mixing can be very different at different crystallographic interfacial planes as well as for different strain directions.