Surface melting: A density functional approach

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A microscopic theory of surface melting is described and applied to Lennard-Jones systems. Our approach is based on density functional theory with the hard sphere fluid as a reference system. In particular we use a weighted density approximation which yields an accurate Lennard-Jones bulk phase diagram. Within a practically free minimization of the functional, we find surface melting of a Lennard-Jones crystal for different surface orientations. Furthermore the hard-sphere crystal-fluid interface and the hard-sphere crystal at a hard wall are explored with density functional theory. It is found that the crystal-fluid surface tension of hard spheres is extremely small and that the hard wall prefers to be covered by a hard-sphere-solid at solid-liquid coexistence.