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Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron

Physics Department and Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, D-67663 Kaiserslautern, Germany
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Crystals 2018, 8(12), 469; https://doi.org/10.3390/cryst8120469
Received: 22 November 2018 / Revised: 11 December 2018 / Accepted: 12 December 2018 / Published: 14 December 2018
(This article belongs to the Section Crystalline Materials)
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. View Full-Text
Keywords: solid–solid phase transition; molecular dynamics simulation; iron; surface solid–solid phase transition; molecular dynamics simulation; iron; surface
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MDPI and ACS Style

Meiser, J.; Urbassek, H.M. Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron. Crystals 2018, 8, 469.

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