Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn

S Raman and JJ Hoyt and P Saidi and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109773 (2020).

DOI: 10.1016/j.commatsci.2020.109773

The solid-liquid phase equilibria as a function of temperature and composition has been computed for the Fe-Mn system using a semi-grand canonical Monte Carlo technique. Interaction between atoms were modeled using a second nearest neighbor modified embedded atom method potential. In addition, the excess solid-liquid interfacial free energy (gamma) and its anisotropy has been computed from the capillary fluctuation method. The results indicate that there is very little variation in gamma with temperature/composition. We also propose a new MD simulation method for computing solute trapping behavior that is able to access relatively low interface velocities. The segregation coefficient as a function of velocity for the Fe-Mn system was determined for three temperatures and the results are discussed within the framework of previously proposed theoretical models.

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