Mechanisms of martensitic phase transformations in body-centered cubic structural metals and alloys: Molecular dynamics simulations

Abstract Two different mechanisms of the stress-induced martensitic phase transformation at the crack tip in body-centered cubic (bcc) structural metals and alloys have been studied by molecular dynamics simulations. For cracks with 〈1 0 0〉 crack fronts, the bcc (B2) to face-centered cubic (fcc) (L1 0 ) phase transformation along the Bain stretch occurs. Whereas for cracks with 〈1 1 0〉 crack fronts, either the bcc (B2) to fcc (L1 0 ) or the bcc (B2) to hexagonal close-packed (hcp) transformation is the candidate. We have found that the combination of local stress and crystal orientation plays an important role in the mechanism of the martensitic transformation. Thus a simple way to determine the mechanism of the martensitic transformation is developed. The complicated deformation behaviors at the crack tip in bcc iron and B2 NiAl are discussed in terms of this method.