| Although the properties of crystal-melt interfaces have been extensively studied in pure materials, effects of alloying on the interfacial free energy remain relatively poorly understood. In this work we make use of Monte Carlo and molecular dynamics computer simulations for model binary Lennard-Jones alloys to explore the effects which variations in atomic-size-mismatch and the chemical contributions to mixing energies have upon thermodynamics, density and composition profiles, the resulting magnitudes of equilibrium adsorption coefficients, and the solid-liquid interfacial free energies in a range of dilute and concentrated alloys. We study four different model systems covering a range of chemical and size mismatch, finding relatively small adsorption values which are nevertheless statistically different from zero. The adsorption, interfacial stress, and interfacial free energies of one of these alloys with no difference in atomic size was systematically studied using crystal-melt coexistence simulations. The Monte Carlo and molecular dynamics simulation methods used to create and equilibrate simulation cells are described, along with the calculations of composition, density, and stress profiles. We also discuss the dependence of the interfacial free energy and its crystalline anisotropy on composition as calculated with the capillary fluctuation method. |
