Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys

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 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 density and composition profiles, as well as the resulting magnitudes of equilibrium adsorption coefficients in 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.

Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys Journal Articles