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Title: Temperature dependence of the crystal-liquid interfacial free energy and the endpoint of the melting line

The crystal–liquid interfacial free energy γ has been calculated as a function of the crystal orientation in a molecular dynamics experiment in a system of Lennard-Jones (LJ) particles with a cutoff radius of the potential r{sub c}{sup *}=r{sub c}/σ=6.78 at a triple-point temperature T{sub t}{sup *}=k{sub B}T{sub t}/ε=0.692 and temperatures above (in the region of the stable coexistence of liquid and solid phases) and below (metastable continuation of the coexistence curve of liquid and solid phases) the temperature T{sub t}{sup *}. At T{sup *}=T{sub t}{sup *}, for determining γ use was made of the method of cleaving potential. The temperature dependence of γ on the crystal–liquid coexistence curve has been determined by the Gibbs-Cahn thermodynamic integration method. In the region of stable phase coexistence (T{sup *}>T{sub t}{sup *}) good agreement with the data of Davidchack and Laird [J. Chem. Phys. 118, 7651 (2003)] has been obtained with respect to the character of the temperature dependence of γ and the orientation anisotropy. In the region of metastable phase coexistence (T{sup *}
Authors:
; ;  [1]
  1. Institute of Thermophysics, Ural Branch of the Russian Academy of Sciences, Amundsen Street 106, 620016 Ekaterinburg (Russian Federation)
Publication Date:
OSTI Identifier:
22253822
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANISOTROPY; CRYSTALS; ENTROPY; FREE ENERGY; LIQUIDS; MELTING; MOLECULAR DYNAMICS METHOD; SOLIDS; STRESSES; TEMPERATURE DEPENDENCE