Molecular dynamics study of the α–γ phase transition in Fe induced by shear deformation

Abstract Using classical molecular dynamics simulation and the Meyer–Entel interaction potential, we study phase transitions in a biphasic body-centered cubic (bcc)/face-centered cubic Fe crystallite under an applied shear strain. Our results show a strong temperature dependence. At low temperatures, both homogeneous and heterogeneous nucleation of the bcc phase is observed. At higher temperatures, but still below the equilibrium transition temperature, the bcc phase only grows by interface motion. Above the transition temperature, the bcc phase transforms homogeneously to the close-packed phase. In all cases studied, the unstrained system is stable and does not transform.