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Towards a Molecular Theory of the Solid–Liquid Phase Boundary
Author(s) -
Klupsch Th.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221090212
Subject(s) - lattice (music) , distribution function , component (thermodynamics) , thermodynamics , energy minimization , triple point , statistical physics , lennard jones potential , phase boundary , thermal , function (biology) , thermal fluctuations , ornstein–zernike equation , boundary value problem , phase (matter) , physics , molecular dynamics , mathematics , mathematical analysis , integral equation , quantum mechanics , evolutionary biology , biology , acoustics
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 Δ J σ 2 ε −1 = 0.96 and the interface width l = 3.6σ which is comparable with computer simulation results, but not with lattice models.