Importance of Shear in the bcc-to-hcp Transformation in Iron

Iron shows a pressure-induced martensitic phase transformation from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase at approximately 13 GPa. The exact transformation pressure (TP) and pathway are not known. Here we present a multiscale model containing a quantum-mechanics-based multiwell energy function accounting for the bcc and hcp phases of Fe and a construction of kinematically compatible and equilibrated mixed phases. This model suggests that shear stresses have a significant influence on the bcc<-->hcp transformation. In particular, the presence of modest shear accounts for the scatter in measured TPs. The formation of mixed phases also provides an explanation for the observed hysteresis in TP.