Towards a Molecular Theory of the Solid–Liquid Phase Boundary

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Abstract
A rigorous statistical description of the interface formed by the coexisting liquid and f.c.c. crystal‐line phase of an one‐component Lennard‐Jones system at thermal equilibrium is presented taking into account the aspect of structural change. Based on correlation functions resulting from the coupled Ornstein‐Zernike and Percus‐Yevick equations for inhomogeneous systems, the one particle distribution function is found from minimization a free energy functional. For temperatures kT/ε = 0.752 slight above the triple point, the calculated mean free interface energy (continuum approximation) is ΔJ σ2ε−1 = 0.96 and the interface width l = 3.6σ which is comparable with computer simulation results, but not with lattice models.