Simulation Study of Heterogeneous Nucleation at Grain Boundaries During the Austenite-Ferrite Phase Transformation: Comparing the Classical Model with the Multi-Phase Field Nudged Elastic Band Method

In this work, molecular dynamics (MD) simulations have been used to study the heterogeneous nucleation occurring at grain boundaries (GBs) during the austenite (FCC) phase to ferrite (BCC) phase transformation in a pure Fe polycrystalline system. The critical nucleus properties (including size, shape, and activation energy) determined by classical nucleation theory are compared with those obtained by using a combination of the multi-phase field …