Phase field crystal model of solute drag Original Research Article

The atomic scale interaction of solute with a migrating grain boundary has been studied using a binary phase field crystal (PFC) model. This model bridges between atomistic and continuum simulation techniques as it operates on diffusive timescales but at atomistic length scales. For this study, a two-dimensional channel containing two grains separated by a flat grain boundary has been constructed that allows for a channel length on the order of one micrometer. A new formalism has been developed to allow for the application of an external driving pressure for the growth of one grain. These simulations account for solute/grain boundary interactions, resulting in a solute drag effect on the grain boundary motion. The PFC simulations show good agreement with classical solute drag theory, though deviations due to the atomic scale nature of the interface exist.