Layering misalignment and negative temperature dependence of interfacial free energy of B2-liquid interfaces in a glass forming system

From molecular dynamics simulations and the capillary fluctuation method, the solid-liquid interfacial free energy ( γ 0 ) has been computed for the B2-liquid interface in the Cu-Zr system. Consistent with previous results for the FCC-liquid interface in Cu-Zr and Al-Sm but atypical of most alloys, γ 0 was found to increase as the temperature is lowered. In addition, the temperature dependence was obtained for model Lennard-Jones B2-liquid …