Modified weighted density-functional approach to the crystal-melt interface

Abstract

We present a modified weighted density-functional approach to study the structure and energetics of the crystal-melt interface of hard sphere fluid. Compared to the earlier theories of the solid-liquid interface, computational requirements have been considerably reduced through the newly defined layer-by-layer weighted density. Interfacial width obtained from the present approach is slightly larger than that obtained from earlier weighted density based theories using density parametrization, but is close to the result from similar theories with free minimization as well as the computer simulation result of soft-sphere (r¹²) potential, which resembles hard sphere potential. Surface free energy predicted by the present theory is somewhat lower than that obtained from earlier weighted density based approaches with density parametrization but is again close to that of free minimization with respect to the density distribution at the interface.