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Calculating the energy parameters for the CV and OPF methods
Author(s) -
Gusev A. I.,
Rempel A. A.
Publication year - 1987
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.2221400203
Subject(s) - enthalpy , nonlinear system , crystal (programming language) , power series , energy (signal processing) , thermodynamics , series (stratigraphy) , cluster (spacecraft) , expression (computer science) , chemistry , statistical physics , materials science , mathematics , physics , mathematical analysis , computer science , statistics , quantum mechanics , paleontology , biology , programming language
A method is proposed for calculating the energies ε m (s)(with ε m (s)being the energy of the m ‐configuration of a type s figure), which are parameters of the cluster variation (CV) method and the order parameter functional (OPF) method. An analytic expression is derived which describes the energy ε m (s)in terms of power series expansion coefficients of the formation enthalpy of a disordered crystal. It is shown that a necessary condition for ordering is the presence of a nonlinear composition dependence of the formation enthalpy of a disordered crystal.