Density functional theory of crystal-fluid interfaces and surface melting

摘要: The equilibrium structure of various crystal-fluid interfaces in hard-sphere and Lennard-Jones systems is investigated by a density functional approach based on weighted approximation which yields reliable bulk phase diagrams. practically free minimization the energy achieved. As result between fluid fcc crystal are found to have width typically seven diameters. A comparison with previous constrained variational calculations demonstrates that indispensable obtain values for surface tension. In accordance recent computer simulations we also find complete wetting hard structureless planar wall at coexistence. Finally, fcc-crystal\char21{}gas interface system exhibits melting near triple point different orientations. interfacial quasiliquid layer depends significantly temperature orientation.