Using classical molecular dynamics simulations, we studied the influence that free surfaces exert on the austenitic and martensitic phase transition in iron. For several single-indexed surfaces—such as ( 100 ) bcc and ( 110 ) bcc as well as ( 100 ) fcc and ( 110 ) fcc surfaces—appropriate pathways exist that allow for the transformation of the surface structure. These are the Bain, Mao, Pitsch, and Kurdjumov–Sachs pathways, respectively. Tilted surfaces follow the pathway of the neighboring single-indexed plane. The austenitic transformation temperature follows the dependence of the specific surface energy of the native bcc phase; here, the new phase nucleates at the surface. In contrast, the martensitic transformation temperature steadily decreases when tilting the surface from the (100) fcc to the (110) fcc orientation. This dependence is caused by the strong out-of-plane deformation that (110) fcc facets experience under the transformation; here, the new phase also nucleates in the bulk rather than at the surface.

Using classical molecular dynamics simulations and the Meyer-Entel interaction potential, we study the martensitic transformation pathway in a pure iron bi-crystal containing a symmetric tilt grain boundary. Upon cooling the system from the austenitic phase, the transformation starts with the nucleation of the martensitic phase near the grain boundary in a plate-like arrangement. The Kurdjumov-Sachs orientation relations are fulfilled at the plates. During further cooling, the plates expand and merge. In contrast to the orientation relation in the plate structure, the complete transformation proceeds via the Pitsch pathway.

We used classical molecular dynamics simulation to study the ferrite–austenite phase transformation of iron in the vicinity of a phase boundary to cementite. When heating a ferrite–cementite bicrystal, we found that the austenitic transformation starts to nucleate at the phase boundary. Due to the variants nucleated, an extended poly-crystalline microstructure is established in the transformed phase. When cooling a high-temperature austenite–cementite bicrystal, the martensitic transformation is induced; the new phase again nucleates at the phase boundary obeying the Kurdjumov–Sachs orientation relations, resulting in a twinned microstructure.

Using molecular dynamics simulation, we studied the influence of pre-existing dislocations on the austenitic and the martensitic phase transformations in pure iron. The simulations were performed in a thin-film geometry with (100) surfaces. We found that dislocations alleviate the transformation by lowering the austenitic transformation temperature and increasing the martensitic transformation temperature. In all cases, the new phase nucleates at the dislocations. The orientation relationships governing the nucleation process are dominated by the Burgers, Kurdjumov–Sachs, and Nishiyama–Wassermann pathways. However, upon growth and coalescence of the transformed material, the final microstructure consists of only few twinned variants separated by twin boundaries; this simple structure is dictated by the free surfaces which tend to form conserved planes under the transformation. After transformation, the material also contains abundant dislocations.

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