A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations

The study of solid-state nucleation through experiment is often limited by its tiny length range and short time scale. In this study, molecular dynamics (MD) simulations in a quasi 2D geometry are used to study the process of a BCC ferrite phase in pure Fe nucleating at a grain boundary (GB) in an FCC austenite polycrystalline system. In the MD simulations the critical nucleus can be identified, the bulk free energy difference between FCC and …