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AbstractAbstract
[en] Highlights: • The temperature dependence of the crystal-vapor interface properties are calculated. • The anisotropy of the surface properties decreases at the approach to the triple point. • Surface premelting is shown to correlate with the endpoint of the melting line. The surface tension and surface energy have been calculated in molecular dynamics simulation of an FCC crystal-vapor equilibrium in systems containing from 54000 to 108000 Lennard-Jones (LJ) particles with a cutoff radius of the potential . The surface entropy and the surface free energy along the sublimation line have been determined by the method of thermodynamic integration from the zero of temperature, where the classical entropy has been obtained from the dynamical theory of crystal lattice by data on and . Calculations were made on the planes (1 0 0), (1 1 0) and (1 1 1) of an LJ crystal. The anisotropy of surface properties is considerable at low temperatures and smooths over at the approach of the triple point. At a temperature 1/3 lower than the melting temperature of the bulk phase changes are observed in the character of temperature dependences of the properties of a crystal-vapor interface, which are connected with surface premelting. The temperature of the beginning of surface premelting correlates with that at which the metastable extension of the melting line meets the spinodal of a stretched liquid.
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S0009261417304554; Available from http://dx.doi.org/10.1016/j.cplett.2017.05.014; Copyright (c) 2017 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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