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Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron
(2018)
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.