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Towards a Molecular Theory of the Solid–Liquid Phase Boundary. Structural Theory and Effective Lattice Models
Author(s) -
Klupsch Th.
Publication year - 1983
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.2221180225
Subject(s) - ising model , thermodynamics , triple point , internal energy , quadratic equation , lattice (music) , melting point , hamiltonian (control theory) , wetting , phase boundary , materials science , condensed matter physics , thermal , statistical physics , phase transition , entropy (arrow of time) , physics , phase (matter) , mathematics , quantum mechanics , geometry , mathematical optimization , acoustics
From the molecular, structural theory, an unrestricted quadratic Ising model is derived the subcritical region of which enables a semi‐quantitative description of the f.c.c. crystalline phase in coexistence with its melt including the interface between them for simple one‐component systems with small melting heat at thermal equilibrium, especially for Lennard‐Jones systems near the triple point. The Ising Hamiltonian is determined by the free excess energy and not by the internal energy; except of the melting heat, it involves contributions from the entropy difference connected with the higher degree of disorder of liquids compared with the crystalline state. Therefore, a remarkably large Jackson‐Temkin factor of about three results, but it does not uniquely determine the interface structure because the effective interaction is not restricted to next‐neighbouring lattice sites. A new interpretation of the wetting condition in terms of the effective potential is presented.