Unusual temperature dependence of the solid-liquid interfacial free energy in the Cu-Zr system

The solid-liquid portion of the equilibrium phase diagram at the Cu rich side of a Finnis-Sinclair description of Cu-Zr was determined by a combination of molecular dynamics and semi-grand canonical Monte Carlo simulations and the model system was found to be in very good agreement with experiment. Molecular dynamics simulations and the capillary fluctuation method were used to compute the solid-liquid interfacial free energy, γ , and its …