Atomic simulation study of the factors affecting nucleation in deformation-induced martensitic transformation in grains and at grain boundaries in pure iron

Abstract

Molecular dynamics simulations were performed to investigate the dominant factors affecting the nucleation in deformation-induced martensitic transformation in grains and at grain boundaries in pure iron, and the effectiveness of microstructure designs incorporating the obtained dominant factors was verified. First, the local nucleation stress required for grain-boundary nucleation was lower than that for in-grain nucleation, indicating that the grain boundary is an effective nucleation site for martensitic transformation. Next, we investigated the dominant factors affecting the in-grain nucleation and the grain-boundary nucleation, and found that the dominant factor of the in-grain nucleation is the magnitude of the loading-direction component of the transformation strain induced by lattice deformation (Bain distortion), while the dominant factors of grain-boundary nucleation are the grain-boundary misorientation angle and grain-boundary free volume. Finally, the possibility of controlling the nucleation timing by designing the microstructures based on the obtained nucleation dominant factors was demonstrated by comparing two polycrystalline models with the same texture but different distributions of grain-boundary misorientation angles.