|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Atomistic Investigation of the Energetics and Atomic Structure of the Ferrite-cementite Interface in Pearlite
||Matthew Guziewski, Christopher Weinberger, Shawn Coleman
|On-Site Speaker (Planned)
While the behavior of steel has been studied extensively for decades, there are still questions regarding the microstructures it forms. In this talk, we highlight the utility of classical atomistics in obtaining further insight into the structure of pearlite. Models were constructed for the commonly proposed orientation relationships between cementite and ferrite, including the Isaichev, the Bagaryatskii and the Pitsch-Petch. Dislocation arrays are observed for all orientation relationships; however, the energetics and structure of the interface is shown to vary significantly both between the orientations and between the different interfacial chemistries within each orientation. Additionally, a continuum model is implemented, allowing for the quantification of Burgers vector values and stress fields. This work demonstrates the importance of chemistry on interface selection, which can only be obtained from atomic level simulations as well as the ambiguities that can arise in interfacial energies associated with differing chemical potentials of the host lattices.
||Planned: Supplemental Proceedings volume